Crystallography Open Database

Information card for entry 2020633

2020632 << 2020633 >> 2020634

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Structure parameters

Chemical name	5,6-Dimethyl-2-(pyridin-2-yl)-1-[(pyridin-2-yl)methyl]-1<i>H</i>-benzimidazole
Formula	C20 H18 N4
Calculated formula	C20 H18 N4
SMILES	n1(c2c(nc1c1ncccc1)cc(c(c2)C)C)Cc1ncccc1
Title of publication	Conformational differences and intermolecular C—H···N interactions in three polymorphs of a bis(pyridinyl)-substituted benzimidazole
Authors of publication	Geiger, David K.; DeStefano, Matthew R.
Journal of publication	Acta Crystallographica Section C
Year of publication	2016
Journal volume	72
Journal issue	11
Pages of publication	867 - 874
a	7.9688 ± 0.0005 Å
b	12.5553 ± 0.0008 Å
c	32.4903 ± 0.0018 Å
α	90°
β	90°
γ	90°
Cell volume	3250.7 ± 0.3 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	3
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0574
Residual factor for significantly intense reflections	0.0507
Weighted residual factors for significantly intense reflections	0.1341
Weighted residual factors for all reflections included in the refinement	0.1385
Goodness-of-fit parameter for all reflections included in the refinement	1.102
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKa
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
188945 (current)	2016-12-06	cif/ Updating files of 2020633, 2020634 Original log message: Adding full bibliography for 2020633--2020634.cif.	2020633.cif 2020633.hkl
187320	2016-10-14	cif/ hkl/ Adding structures of 2020633, 2020634 via cif-deposit CGI script.	2020633.cif 2020633.hkl