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求助奥氮平晶型粉末衍射d值
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| 求助奥氮平晶型X粉末衍射d值，必须是特征峰值,还有特征2theta角值，包括晶型一以及晶型二，有其它晶型更好。急！急！ |
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liuzhen6222(金币+2, 博学EPI+1):谢谢你的支持啊 2010-09-01 22:20:08
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PDF#50-2433: QM=Star(+); d=Diffractometer; I=Diffractometer 1-(tert-Butyl)-3-(2-pyridyl)-2-thiourea C10 H15 N3 S (Colorless) Radiation=CuKa Lambda=1.541870 Filter=Ni Calibration=External(Si) d-Cutoff=11.1 I/Ic(RIR)=0.89 Ref= Macicek, J., Bulgarian Academy of Sciences, Inst. of Applied Mineralogy, Sofia, Bulgaria. ICDD Grant-in-Aid (1998) Monoclinic - (Unknown), P21/n (14) Z=4 mp= Cell=10.114x9.698x11.913<97.34> Pearson=mP116 (?) Density(c)=1.200 Density(m)=1.24A Mwt=209.31 Vol=1158.92 F(30)=71.2(.0128,33) Ref= Ibid. Strong Line: 4.02/X 4.46/8 5.79/5 5.91/4 6.25/4 6.97/3 5.02/3 3.42/3 2.97/3 4.33/3 NOTE: Prepared by reaction of tert-butylisothiocyanate and 2-aminopyridine (1:1) in benzene at 105 C for 2 hours. Stable in air. Composition validated by structure analysis. Sample purity verified by calculated powder pattern. Pattern taken at 22 C. d(A) I(f) I(v) h k l n^2 2-Theta Theta 1/(2d) 2pi/d 8.1912 3.0 1.0 1 0 -1 10.792 5.396 0.0610 0.7671 7.5018 3.0 2.0 0 1 1 11.787 5.893 0.0667 0.8376 7.1979 27.0 15.0 1 0 1 12.287 6.143 0.0695 0.8729 6.9671 32.0 18.0 1 1 0 12.695 6.348 0.0718 0.9018 6.2487 41.0 26.0 1 1 -1 14.162 7.081 0.0800 1.0055 5.9130 44.0 30.0 0 0 2 14.970 7.485 0.0846 1.0626 5.7863 46.0 32.0 1 1 1 15.300 7.650 0.0864 1.0859 5.0421 19.0 15.0 0 1 2 17.575 8.787 0.0992 1.2461 5.0186 31.0 25.0 2 0 0 17.658 8.829 0.0996 1.2520 4.8460 3.0 2.0 0 2 0 18.292 9.146 0.1032 1.2966 4.7187 26.0 22.0 1 1 -2 18.790 9.395 0.1060 1.3315 4.4854 6.0 5.0 0 2 1 19.777 9.889 0.1115 1.4008 4.4564 83.0 75.0 2 1 0 19.907 9.953 0.1122 1.4099 4.3636 1.0 1.0 1 2 0 20.335 10.167 0.1146 1.4399 4.3339 28.0 26.0 2 1 -1 20.475 10.238 0.1154 1.4498 4.3222 11.0 10.0 1 1 2 20.531 10.266 0.1157 1.4537 4.1711 20.0 19.0 1 2 -1 21.284 10.642 0.1199 1.5064 4.0868 4.0 4.0 2 0 -2 21.728 10.864 0.1223 1.5374 4.0280 7.0 7.0 1 2 1 22.049 11.025 0.1241 1.5599 4.0225 100.0 100.0 2 1 1 22.080 11.040 0.1243 1.5620 3.8329 2.0 2.0 1 0 -3 23.187 11.594 0.1305 1.6393 3.7641 1.0 1.0 2 1 -2 23.617 11.808 0.1328 1.6692 3.7505 9.0 10.0 0 2 2 23.704 11.852 0.1333 1.6753 3.6063 18.0 20.0 2 0 2 24.666 12.333 0.1386 1.7423 3.5629 3.0 3.0 1 1 -3 24.971 12.486 0.1403 1.7635 3.5182 7.0 8.0 1 0 3 25.294 12.647 0.1421 1.7859 3.4261 2.0 2.0 2 2 -1 25.985 12.993 0.1459 1.8339 3.4207 31.0 36.0 1 2 2 26.027 13.014 0.1462 1.8368 3.3799 6.0 7.0 2 1 2 26.347 13.174 0.1479 1.8590 3.3343 9.0 11.0 3 0 -1 26.714 13.357 0.1500 1.8844 3.3080 10.0 12.0 1 1 3 26.931 13.465 0.1512 1.8994 3.2678 26.0 32.0 2 2 1 27.268 13.634 0.1530 1.9228 3.1629 10.0 13.0 3 1 0 28.191 14.095 0.1581 1.9865 3.1327 1.0 1.0 2 1 -3 28.468 14.234 0.1596 2.0057 3.1263 8.0 10.0 2 2 -2 28.527 14.264 0.1599 2.0098 3.1175 8.0 10.0 0 3 1 28.610 14.305 0.1604 2.0155 3.1112 13.0 17.0 3 0 1 28.669 14.335 0.1607 2.0195 3.0773 16.0 21.0 1 3 0 28.992 14.496 0.1625 2.0418 3.0604 16.0 21.0 0 2 3 29.156 14.578 0.1634 2.0531 3.0111 12.0 16.0 1 2 -3 29.643 14.822 0.1661 2.0866 3.0061 4.0 5.0 1 3 -1 29.694 14.847 0.1663 2.0902 2.9676 31.0 42.0 3 1 1 30.089 15.044 0.1685 2.1173 2.9568 5.0 7.0 0 0 4 30.201 15.100 0.1691 2.1250 2.8888 1.0 1.0 2 2 2 30.929 15.465 0.1731 2.1750 2.8454 2.0 3.0 1 2 3 31.414 15.707 0.1757 2.2082 2.8372 8.0 11.0 0 3 2 31.506 15.753 0.1762 2.2146 2.8280 2.0 3.0 0 1 4 31.611 15.806 0.1768 2.2218 2.8135 6.0 9.0 1 1 -4 31.779 15.890 0.1777 2.2333 2.7752 7.0 10.0 1 3 -2 32.229 16.114 0.1802 2.2640 2.7459 1.0 1.0 3 2 -1 32.582 16.291 0.1821 2.2882 2.7263 1.0 1.0 3 0 -3 32.823 16.412 0.1834 2.3047 2.7187 6.0 9.0 2 3 0 32.917 16.459 0.1839 2.3111 2.6972 1.0 1.0 2 0 -4 33.188 16.594 0.1854 2.3295 2.6902 7.0 10.0 2 3 -1 33.277 16.638 0.1859 2.3356 2.6853 1.0 1.0 1 3 2 33.339 16.669 0.1862 2.3398 2.6568 1.0 2.0 3 1 2 33.708 16.854 0.1882 2.3650 2.6267 6.0 9.0 3 1 -3 34.105 17.053 0.1904 2.3920 2.6216 6.0 9.0 3 2 1 34.173 17.086 0.1907 2.3967 2.6066 1.0 2.0 2 3 1 34.376 17.188 0.1918 2.4105 2.6016 6.0 9.0 2 1 -4 34.444 17.222 0.1922 2.4151 2.5356 1.0 2.0 2 3 -2 35.370 17.685 0.1972 2.4780 2.5237 6.0 10.0 0 2 4 35.543 17.771 0.1981 2.4897 2.5077 2.0 3.0 4 0 0 35.777 17.888 0.1994 2.5055 2.5025 1.0 2.0 2 2 3 35.854 17.927 0.1998 2.5108 2.4965 3.0 5.0 0 3 3 35.943 17.972 0.2003 2.5168 2.4732 3.0 5.0 1 3 -3 36.293 18.147 0.2022 2.5405 2.4396 3.0 5.0 4 1 -1 36.812 18.406 0.2050 2.5755 2.4299 3.0 5.0 4 1 0 36.963 18.482 0.2058 2.5858 2.4259 1.0 2.0 0 4 0 37.026 18.513 0.2061 2.5900 2.4204 6.0 10.0 4 0 -2 37.114 18.557 0.2066 2.5960 2.4154 3.0 5.0 2 0 4 37.193 18.597 0.2070 2.6013 2.4044 3.0 5.0 2 3 2 37.369 18.685 0.2079 2.6132 2.4025 10.0 17.0 3 0 3 37.401 18.701 0.2081 2.6153 2.4001 3.0 5.0 3 2 2 37.439 18.719 0.2083 2.6179 2.3848 1.0 2.0 1 2 4 37.689 18.844 0.2097 2.6347 2.3807 1.0 2.0 1 3 3 37.756 18.878 0.2100 2.6392 2.3754 1.0 2.0 0 4 1 37.844 18.922 0.2105 2.6451 2.3691 6.0 10.0 1 0 -5 37.948 18.974 0.2111 2.6522 2.3590 7.0 12.0 2 2 -4 38.116 19.058 0.2120 2.6635 2.3556 7.0 12.0 1 4 0 38.173 19.087 0.2123 2.6673 2.3504 1.0 2.0 4 1 -2 38.261 19.131 0.2127 2.6732 2.3421 5.0 9.0 2 1 4 38.403 19.201 0.2135 2.6828 2.3293 1.0 2.0 3 1 3 38.621 19.310 0.2147 2.6974 2.3247 1.0 2.0 1 4 -1 38.702 19.351 0.2151 2.7029 2.3225 6.0 10.0 4 1 1 38.739 19.369 0.2153 2.7053 2.3180 1.0 2.0 3 3 -1 38.818 19.409 0.2157 2.7106 2.3102 3.0 5.0 2 3 -3 38.953 19.477 0.2164 2.7197 2.3019 1.0 2.0 1 1 -5 39.099 19.550 0.2172 2.7295 2.3019 1.0 2.0 3 1 -4 39.099 19.550 0.2172 2.7295 2.2972 3.0 5.0 1 4 1 39.182 19.591 0.2177 2.7351 2.2433 6.0 11.0 3 3 1 40.165 20.083 0.2229 2.8009 2.2433 6.0 11.0 0 4 2 40.165 20.083 0.2229 2.8009 2.2376 1.0 2.0 1 0 5 40.271 20.136 0.2235 2.8080 2.2357 6.0 11.0 4 2 -1 40.307 20.154 0.2236 2.8104 2.2303 3.0 5.0 3 3 -2 40.408 20.204 0.2242 2.8171 2.2274 1.0 2.0 4 2 0 40.463 20.231 0.2245 2.8208 2.2127 1.0 2.0 1 4 -2 40.744 20.372 0.2260 2.8396 2.1934 1.0 2.0 2 1 -5 41.119 20.560 0.2280 2.8646 2.1828 8.0 15.0 2 4 0 41.328 20.664 0.2291 2.8785 2.1783 3.0 6.0 1 1 5 41.417 20.709 0.2295 2.8844 2.1734 1.0 2.0 1 3 -4 41.515 20.758 0.2301 2.8910 2.1690 3.0 6.0 2 3 3 41.602 20.801 0.2305 2.8967 2.1690 3.0 6.0 2 4 -1 41.602 20.801 0.2305 2.8967 |
2楼2010-08-12 10:01:07
3楼2010-08-16 21:17:13