Crystallography Open Database

Information card for entry 8104919

Preview

Coordinates	8104919.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H15 Cl N4 O5 S2
Calculated formula	C14 H15 Cl N4 O5 S2
SMILES	S(c1n(C)cc[nH+]1)C1C(=O)C(=O)C(=C(C=1[O-])O)Sc1n(cc[nH+]1)C.[Cl-].O
Title of publication	The crystal structure of 4-hydroxy-2,5-bis(1-methyl-1H-imidazol-3-ium-2-ylthio)-3,6-dioxocyclohexa-1,4-dienolate chloride monohydrate, C14H15N4O5S2Cl
Authors of publication	Miao, Ming-zhi; Li, Ji
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2021
Journal volume	236
Journal issue	1
Pages of publication	189 - 191
a	16.1956 ± 0.0011 Å
b	11.7856 ± 0.0008 Å
c	18.7814 ± 0.0013 Å
α	90°
β	90°
γ	90°
Cell volume	3584.9 ± 0.4 Å³
Cell temperature	292 ± 1 K
Ambient diffraction temperature	292 ± 1 K
Number of distinct elements	6
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	0.0558
Residual factor for significantly intense reflections	0.0459
Weighted residual factors for significantly intense reflections	0.1166
Weighted residual factors for all reflections included in the refinement	0.1218
Goodness-of-fit parameter for all reflections included in the refinement	1.025
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
274073 (current)	2022-03-29	cif/ Adding structures of 8104919 via cif-deposit CGI script.	8104919.cif