Crystallography Open Database

Information card for entry 7233806

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Structure parameters

Common name	3-methyl-4-nitropyridine-N-oxide
Formula	C6 H6 N2 O3
Calculated formula	C6 H6 N2 O3
SMILES	n1(cc(c(cc1)N(=O)=O)C)=O
Title of publication	Anomalous compression of a weakly CH...O bonded nonlinear optical molecular crystal
Authors of publication	Weizhao Cai; Jiangang He; Wei Li; Andrzej Katrusiak
Journal of publication	Journal of Materials Chemistry C
Year of publication	2014
Journal volume	2
Pages of publication	6471 - 6476
a	21.216 ± 0.0009 Å
b	6.1203 ± 0.0003 Å
c	5.1381 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	667.17 ± 0.06 Å³
Cell temperature	225 ± 2 K
Ambient diffraction temperature	225 ± 2 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0352
Residual factor for significantly intense reflections	0.0316
Weighted residual factors for significantly intense reflections	0.0796
Weighted residual factors for all reflections included in the refinement	0.0828
Goodness-of-fit parameter for all reflections included in the refinement	1.173
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
301866 (current)	2025-08-23	Add cross-references to PubChem compounds in COD range 7/23/ Each referenced PubChem compound corresponds to the full crystal structure.	7233806.cif
218225	2019-09-12	cif/ Adding structures of 7233806 via cif-deposit CGI script.	7233806.cif