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xiaofei523

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注册: 2008-06-01
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专业: 化学生物学与生物有机化学

[求助] CIF中comment的写法

例如：别人CIF中的这一段里面的一些键角键长之类的都是在哪个文件夹中可以找到，而我的晶体结构中没有氢键的存在，需要评论些哪方面的呢？哪位大侠指导一哈！谢谢！
In the molecule of the title compound (Fig. 1), the imidazoline ring
makes dihedral angles of 87.62 (17) \% with pyridine ring and
28.27 (11) \% with benzene ring. An intramolecular N---H...O hydrogen
bond is observed between the O atom of carbonyl and imidazoline H atom;
The ststructure possesses an intramolecular N3---H3A...O1 hydrogen bond
with N3---H3A = 0.86 \%A, H3A---O1 = 2.0661 \%A, N3---O1 = 2.659(2) \%A,
and N---H...O = 125.44 \%. In the crystal structure, there are
N3---H3A...N4^i^ hydrogen bonds and C---H...\p interactions between
neighboring molecules, which with the length for bonds N3---H3A,
H3A---N4, H3A---N4 were 0.86 \%A, 2.4883 \%A, 3.044(3) \%A and the
angles for N---H...N, C8---H8B...Cg(2)^ii^ were 123.03 \% and
113.20 \%, respectively; Furthermore, the length for H8B...Cg(2)^ii^
and C8...Cg(2)^ii^ were 3.1386 \%A and 3.632(3) \%A, the angle of
C19---H12A...Cg(3)^iii^ is 130.96 \%; In addition, the length of
H12A...Cg(3)^iii^ and C19...Cg(3)^iii^ were 3.0384 \%A
and 3.827(3) \%A, respectively [symmetry codes: (i) x,-1+y,z,
(ii) x,-1+y,z, (iii) x,1-y,1-z].

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