Crystallography Open Database

Information card for entry 7223812

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Structure parameters

Formula	C14 H14 N4 O3
Calculated formula	C14 H14 N4 O3
SMILES	O(c1c(OC)c(OC)ccc1/C=N/C(=C(\N)C#N)C#N)C
Title of publication	Highly selective and sensitive colorimetric chemosensors for Hg2+ based on novel diaminomaleonitrile derivatives
Authors of publication	huo, yanping; Wang, songying; lu, tian hua; Lu, Yu-Jing; Hu, Sheng
Journal of publication	RSC Adv.
Year of publication	2016
a	14.022 ± 0.0004 Å
b	7.4166 ± 0.0002 Å
c	13.7583 ± 0.0004 Å
α	90°
β	90.411 ± 0.003°
γ	90°
Cell volume	1430.77 ± 0.07 Å³
Cell temperature	110 ± 2 K
Ambient diffraction temperature	110 ± 2 K
Number of distinct elements	4
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	0.0505
Residual factor for significantly intense reflections	0.0364
Weighted residual factors for significantly intense reflections	0.0885
Weighted residual factors for all reflections included in the refinement	0.0995
Goodness-of-fit parameter for all reflections included in the refinement	1.041
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
301865 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/22/ Each referenced PubChem compound corresponds to the full crystal structure.	7223812.cif
173684	2016-01-08	cif/ Adding structures of 7223811, 7223812 via cif-deposit CGI script.	7223812.cif