Crystallography Open Database

Information card for entry 8106811

Preview

Coordinates	8106811.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H18 N2 O8
Calculated formula	C26 H18 N2 O8
SMILES	[nH+]1ccc(c2ccncc2)cc1.O=C(O)c1cc(cc(c2c(c(ccc2)C(=O)O)C(=O)[O-])c1)C(=O)O
Title of publication	Crystal structure of 4,4′-bipyridin-1-ium 3,3′,5′-tricarboxy-[1,1′-biphenyl]-2-carboxylate, (C26H18N2O8)
Authors of publication	Yao, Li-Ping; Zhao, Yan
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2016
Journal volume	231
Journal issue	1
Pages of publication	153 - 155
a	10.101 ± 0.005 Å
b	10.589 ± 0.006 Å
c	10.705 ± 0.006 Å
α	93.183 ± 0.008°
β	108.614 ± 0.008°
γ	97.323 ± 0.008°
Cell volume	1070.6 ± 1 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 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	0.0464
Residual factor for significantly intense reflections	0.0399
Weighted residual factors for significantly intense reflections	0.1027
Weighted residual factors for all reflections included in the refinement	0.1084
Goodness-of-fit parameter for all reflections included in the refinement	1.044
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
281242 (current)	2023-03-02	cif/ Adding structures of 8106811 via cif-deposit CGI script.	8106811.cif