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1楼 2014-10-08 11:16:59

已阅关注TA 给TA发消息送TA红花 TA的回帖

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专业: 有机金属化学

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xwnail2003: 金币+20, ★★★很有帮助 2014-10-08 14:17:10

Cell: a=16.682(3) b=26.128(5) c=9.5835(19)
alpha=90 beta=90 gamma=90
Temperature:  293 K
Calculated Reported
Volume 4177.1(14)  4177.1(14)
Space group P 21 21 21  P212121
Hall group P 2ac 2ab  ?
Moiety formula C22 H27 N3 O3  C22H27N3O3
Sum formula C22 H27 N3 O3  C22 H27 N3 O3
Mr 381.47 381.47
Dx,g cm-3 1.213 1.213
Z 8 8
Mu (mm-1) 0.656 0.656
F000 1632.0 1632.0
F000' 1636.82
h,k,lmax 20,31,11 20,31,11
Nref 7637[ 4286] 7601
Tmin,Tmax
Tmin'
Correction method= Not given
Data completeness= 1.77/1.00 Theta(max)= 68.220
R(reflections)= 0.0696( 6746) wR2(reflections)= 0.2066( 7601)
S = 1.042 Npar= 545

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The following ALERTS were generated. Each ALERT has the format
   test-name_ALERT_alert-type_alert-level.
Click on the hyperlinks for more details of the test.
--------------------------------------------------------------------------------Alert level C