Crystallography Open Database

Information card for entry 8104940

Preview

Coordinates	8104940.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H20 N8 O6 S2
Calculated formula	C12 H20 N8 O6 S2
SMILES	S=C(N)[NH+]=C(N)N.O=C([O-])c1cc(cc(O)c1)C(=O)[O-].O.S=C(N)[NH+]=C(N)N
Title of publication	Crystal structure of bis(amino(carbamothioylamino)methaniminium) 5-hydroxyisophthalate monohydrate, C12H20N8O6S2
Authors of publication	Chen, Kun; Shi, Yanmei; Zhu, Xin
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2021
Journal volume	236
Journal issue	1
Pages of publication	261 - 262
a	15.8571 ± 0.0011 Å
b	7.6581 ± 0.0005 Å
c	16.9166 ± 0.0012 Å
α	90°
β	113.334 ± 0.001°
γ	90°
Cell volume	1886.3 ± 0.2 Å³
Cell temperature	571 ± 2 K
Ambient diffraction temperature	571 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.035
Residual factor for significantly intense reflections	0.0317
Weighted residual factors for significantly intense reflections	0.1012
Weighted residual factors for all reflections included in the refinement	0.1053
Goodness-of-fit parameter for all reflections included in the refinement	1.062
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
274103 (current)	2022-03-30	cif/ Adding structures of 8104940 via cif-deposit CGI script.	8104940.cif