Crystallography Open Database

Information card for entry 8104862

Preview

Coordinates	8104862.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	2-hydroxymethyl-imidazole-4,5-dicarboxylic acid monohydrate
Chemical name	2-hydroxymethyl-imidazole-4,5-dicarboxylic acid monohydrate
Formula	C6 H8 N2 O6
Calculated formula	C6 H8 N2 O6
SMILES	[O-]C(=O)c1[nH]c([nH+]c1C(=O)O)CO.O
Title of publication	The crystal structure of 5-carboxy-2-(hydroxymethyl)-1H-imidazol-3-ium-4-carboxylate, C6H8N2O6
Authors of publication	Clark, Candyce R.; Hosten, Eric C.; Betz, Richard
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2021
Journal volume	236
Journal issue	2
Pages of publication	471 - 473
a	7.4709 ± 0.0004 Å
b	14.2051 ± 0.0009 Å
c	7.3198 ± 0.0004 Å
α	90°
β	97.096 ± 0.004°
γ	90°
Cell volume	770.86 ± 0.08 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	4
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	0.0463
Residual factor for significantly intense reflections	0.0346
Weighted residual factors for significantly intense reflections	0.0877
Weighted residual factors for all reflections included in the refinement	0.0946
Goodness-of-fit parameter for all reflections included in the refinement	1.013
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
273976 (current)	2022-03-25	cif/ Adding structures of 8104862 via cif-deposit CGI script.	8104862.cif