Crystallography Open Database

Information card for entry 8105038

Preview

Coordinates	8105038.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H12 Cl N3 O7
Calculated formula	C13 H12 Cl N3 O7
SMILES	c1cc[nH+]cc1NC(=O)Nc1ccc(cc1)C(=O)O.[O-]Cl(=O)(=O)=O
Title of publication	Crystal structure of 3-(3-(4-carboxyphenyl)ureido)pyridin-1-ium perchlorate, C26H24Cl2N6O14
Authors of publication	Zhang, Qi-Long; Yu, Qing; Xie, Hai-Fang; Yang, Xiao-Sheng
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2019
Journal volume	235
Journal issue	1
Pages of publication	133 - 134
a	15.7471 ± 0.0018 Å
b	14.1486 ± 0.0015 Å
c	13.7894 ± 0.0015 Å
α	90°
β	109.588 ± 0.003°
γ	90°
Cell volume	2894.5 ± 0.6 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.1148
Residual factor for significantly intense reflections	0.0744
Weighted residual factors for significantly intense reflections	0.19
Weighted residual factors for all reflections included in the refinement	0.2246
Goodness-of-fit parameter for all reflections included in the refinement	1.026
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
299347 (current)	2025-04-22	cif/8: Fixing Z values and formulae	8105038.cif
274350	2022-04-05	cif/ Adding structures of 8105038 via cif-deposit CGI script.	8105038.cif