Crystallography Open Database

Information card for entry 7120811

7120810 << 7120811 >> 7120812

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Structure parameters

Formula	C13 H10 N4
Calculated formula	C13 H10 N4
SMILES	N(=C(c1ncccc1)\C#N)/Nc1ccccc1
Title of publication	Reversible Regulating of Crystal Structures Based on Isomerization of Phenylhydrazones
Authors of publication	Ma, Lulu; Yuan, Zexing; Huang, Zhenguo; Jin, Jingyi; Cao, Duxia; Guan, Ruifang; Chen, Qifeng; sun, xuan
Journal of publication	Chem. Commun.
Year of publication	2017
a	22.881 ± 0.002 Å
b	15.2104 ± 0.0008 Å
c	7.5406 ± 0.0007 Å
α	90°
β	90°
γ	90°
Cell volume	2624.3 ± 0.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293.15 K
Number of distinct elements	3
Space group number	56
Hermann-Mauguin space group symbol	P c c n
Hall space group symbol	-P 2ab 2ac
Residual factor for all reflections	0.1203
Residual factor for significantly intense reflections	0.0608
Weighted residual factors for significantly intense reflections	0.1606
Weighted residual factors for all reflections included in the refinement	0.2073
Goodness-of-fit parameter for all reflections included in the refinement	0.993
Diffraction radiation probe	x-ray
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
301860 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/12/ Each referenced PubChem compound corresponds to the full crystal structure.	7120811.cif
202257	2017-10-24	cif/ Adding structures of 7120810, 7120811 via cif-deposit CGI script.	7120811.cif