Crystallography Open Database

Information card for entry 8107347

Preview

Coordinates	8107347.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H13 N3 O7
Calculated formula	C12 H13 N3 O7
SMILES	O=C(N)c1nccnc1.Oc1ccc(c(O)c1O)C(=O)O.O
Title of publication	The crystal structure of 2,3,4-trihydroxybenzoic- acid—pyrazine-2-carboxamide—water (1/1/1), C12H13N3O7
Authors of publication	Jiang, Cheng-Jun; Wang, Zhi-Hua; Xia, Ying-Fan; Li, Chao-Feng; Lin, Shu-ting; Zhang, Jia-rong
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2023
Journal volume	238
Journal issue	1
Pages of publication	43 - 44
a	6.9878 ± 0.0009 Å
b	7.0956 ± 0.0008 Å
c	13.8113 ± 0.0015 Å
α	88.745 ± 0.005°
β	87.764 ± 0.005°
γ	75.785 ± 0.005°
Cell volume	663.27 ± 0.14 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296.15 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0636
Residual factor for significantly intense reflections	0.0455
Weighted residual factors for significantly intense reflections	0.1146
Weighted residual factors for all reflections included in the refinement	0.1264
Goodness-of-fit parameter for all reflections included in the refinement	1.048
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
284450 (current)	2023-06-12	cif/ Adding structures of 8107347 via cif-deposit CGI script.	8107347.cif