Crystallography Open Database

Information card for entry 8106240

Preview

Coordinates	8106240.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H16 N2 O10
Calculated formula	C18 H16 N2 O10
SMILES	O=C(O)c1cc(cc(c1)Cn1c2c([nH+]c1)cc(c(C(=O)O)c2)C(=O)[O-])C(=O)O.O.O
Title of publication	Synthesis and crystal structure of 6-carboxy-1-(3,5-dicarboxyphenyl)-1H-benzo[d]imidazol-3-ium-5-carboxylate dihydrate, C18H12N2O8
Authors of publication	Yun, Meng; Dong, Xiu-Yan
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2018
Journal volume	233
Journal issue	4
Pages of publication	633 - 634
a	8.4592 ± 0.001 Å
b	9.8442 ± 0.0011 Å
c	11.2565 ± 0.0012 Å
α	66.892 ± 0.003°
β	86.069 ± 0.003°
γ	81.658 ± 0.004°
Cell volume	852.97 ± 0.17 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153.15 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	0.0938
Residual factor for significantly intense reflections	0.0609
Weighted residual factors for significantly intense reflections	0.1395
Weighted residual factors for all reflections included in the refinement	0.1557
Goodness-of-fit parameter for all reflections included in the refinement	1.023
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
279538 (current)	2022-11-24	cif/ Adding structures of 8106240 via cif-deposit CGI script.	8106240.cif