Crystallography Open Database

Information card for entry 4516494

Preview

Coordinates	4516494.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C11 H12 N4 O5 S
Calculated formula	C11 H12 N4 O5 S
SMILES	S(=O)(=O)(c1ccc(N)cc1)N.n1(=O)ccc(cc1)N(=O)=O
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	8.0161 ± 0.0003 Å
b	9.1719 ± 0.0003 Å
c	9.6595 ± 0.0003 Å
α	74.079 ± 0.003°
β	86.251 ± 0.003°
γ	70.884 ± 0.003°
Cell volume	645.06 ± 0.04 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0297
Residual factor for significantly intense reflections	0.0282
Weighted residual factors for significantly intense reflections	0.0805
Weighted residual factors for all reflections included in the refinement	0.0815
Goodness-of-fit parameter for all reflections included in the refinement	1.149
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.	4516494.cif