Crystallography Open Database

Information card for entry 8105397

Preview

Coordinates	8105397.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C38 H28 N2 O10
Calculated formula	C38 H28 N2 O10
SMILES	n1ccc(cc1)c1ccc(cc1)c1ccc(cc1)c1cc[nH+]cc1.O.O(c1cc(cc(c1)C(=O)O)C(=O)O)c1cc(c(cc1)C(=O)[O-])C(=O)O
Title of publication	Crystal structure of 4-(4′-(pyridin-4-yl)-[1,1′-biphenyl]-4-yl)pyridin-1-ium 2-carboxy-4-(3,5-dicarboxyphenoxy)benzoate hydrate, C38H28N2O10
Authors of publication	Hu, Xu-Ze; Zhao, Yan
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2020
Journal volume	235
Journal issue	5
Pages of publication	1125 - 1127
a	11.3207 ± 0.0006 Å
b	11.9296 ± 0.0006 Å
c	13.6079 ± 0.0008 Å
α	115.195 ± 0.005°
β	103.259 ± 0.005°
γ	97.356 ± 0.004°
Cell volume	1564.57 ± 0.18 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 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	0.0788
Residual factor for significantly intense reflections	0.0537
Weighted residual factors for significantly intense reflections	0.1173
Weighted residual factors for all reflections included in the refinement	0.1286
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
275992 (current)	2022-06-13	cif/ Adding structures of 8105397 via cif-deposit CGI script.	8105397.cif