Crystallography Open Database

Information card for entry 4516491

Preview

Coordinates	4516491.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H10 N2 O6
Calculated formula	C12 H10 N2 O6
SMILES	OC(=O)c1ccccc1O.n1(=O)ccc(N(=O)=O)cc1
Title of publication	N-Oxide as a Proton Accepting Group in Multicomponent Crystals: X-ray and Theoretical Studies on New p-Nitropyridine-N-oxide Co-Crystals
Authors of publication	Rybarczyk-Pirek, Agnieszka J.; Łukomska-Rogala, Marlena; Wojtulewski, Sławomir; Palusiak, Marcin
Journal of publication	Crystal Growth & Design
Year of publication	2015
Journal volume	15
Journal issue	12
Pages of publication	5802
a	12.2042 ± 0.0002 Å
b	13.5361 ± 0.0003 Å
c	14.7 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	2428.4 ± 0.08 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0344
Residual factor for significantly intense reflections	0.0318
Weighted residual factors for significantly intense reflections	0.0918
Weighted residual factors for all reflections included in the refinement	0.0932
Goodness-of-fit parameter for all reflections included in the refinement	1.13
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
231343 (current)	2019-11-22	cif/ Adding structures of 4516491, 4516492, 4516493, 4516494 via cif-deposit CGI script.	4516491.cif