Crystallography Open Database

Information card for entry 7233814

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Coordinates	7233814.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	3-methyl-4-nitropyridineN-oxide
Formula	C6 H6 N2 O3
Calculated formula	C6 H6 N2 O3
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	19.549 ± 0.0016 Å
b	5.901 ± 0.004 Å
c	4.9131 ± 0.0014 Å
α	90°
β	90°
γ	90°
Cell volume	566.8 ± 0.4 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Cell measurement pressure	3570000 kPa
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	0.0451
Residual factor for significantly intense reflections	0.0388
Weighted residual factors for significantly intense reflections	0.0776
Weighted residual factors for all reflections included in the refinement	0.0809
Goodness-of-fit parameter for all reflections included in the refinement	1.205
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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