Crystallography Open Database

Information card for entry 8107345

Preview

Coordinates	8107345.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H10 N4 O7
Calculated formula	C13 H10 N4 O7
SMILES	O=C(N)c1nccnc1.O=C(O)c1c(c(N(=O)=O)ccc1)C(=O)O
Title of publication	The crystal structure of 3-nitrobenzene-1,2-dicarboxylic acid—pyrazine-2-carboxamide(1/1), C13H10N4O7
Authors of publication	Jiang, Cheng-Jun; Cheng, Die; Xia, Ying-Fan; Zhang, Jia-rong; Lin, Shu-ting
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2023
Journal volume	238
Journal issue	1
Pages of publication	35 - 37
a	10.7017 ± 0.0007 Å
b	7.124 ± 0.0005 Å
c	19.0878 ± 0.0013 Å
α	90°
β	99.28 ± 0.003°
γ	90°
Cell volume	1436.19 ± 0.17 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296.15 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0666
Residual factor for significantly intense reflections	0.0586
Weighted residual factors for significantly intense reflections	0.1638
Weighted residual factors for all reflections included in the refinement	0.1746
Goodness-of-fit parameter for all reflections included in the refinement	1.047
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
284448 (current)	2023-06-12	cif/ Adding structures of 8107345 via cif-deposit CGI script.	8107345.cif