Crystallography Open Database

Information card for entry 8105853

Preview

Coordinates	8105853.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H22 N4
Calculated formula	C26 H22 N4
SMILES	N1(Cc2ccccc2)C=C([C@@H](C=C1)[C@H]1C(=CN(Cc2ccccc2)C=C1)C#N)C#N.N1(Cc2ccccc2)C=C([C@H](C=C1)[C@@H]1C(=CN(Cc2ccccc2)C=C1)C#N)C#N
Title of publication	Crystal structure of 1,1′-dibenzyl-3,3′-dicyano-1,1′,4,4′-tetrahydro-4,4′-bipyridine, C26H22N4
Authors of publication	Zhu, Hao; Chen, Shi-Jun; Lin, Yu-Xuann; Zhong, Qi-Di; Sun, Wu-Ji; Zhang, Xiu-Jun
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2019
Journal volume	234
Journal issue	4
Pages of publication	793 - 794
a	11.472 ± 0.002 Å
b	6.0805 ± 0.0012 Å
c	29.787 ± 0.006 Å
α	90°
β	92.448 ± 0.003°
γ	90°
Cell volume	2075.9 ± 0.7 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0563
Residual factor for significantly intense reflections	0.0427
Weighted residual factors for significantly intense reflections	0.0843
Weighted residual factors for all reflections included in the refinement	0.0882
Goodness-of-fit parameter for all reflections included in the refinement	1.093
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
278118 (current)	2022-09-23	cif/ Adding structures of 8105853 via cif-deposit CGI script.	8105853.cif