Crystallography Open Database

Information card for entry 8106929

Preview

Coordinates	8106929.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H22 N2 O12
Calculated formula	C24 H22 N2 O12
SMILES	[O-]C(=O)c1cc(C(=O)O)cc(c1)C(=O)O.OC(=O)c1cc(cc(c1)C(=O)O)C(=O)O.n1(C)c[n+](cc1)CC
Title of publication	Crystal structure of 3,5-dicarboxybenzoate — benzene-1,3,5-tricarboxylic acid (1/1), C24H22N2O12
Authors of publication	Li, Sa-Ying; Li, Ping
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2016
Journal volume	231
Journal issue	2
Pages of publication	525 - 528
a	7.7057 ± 0.0004 Å
b	15.2617 ± 0.0008 Å
c	20.7669 ± 0.0009 Å
α	83.186 ± 0.004°
β	81.95 ± 0.004°
γ	87.651 ± 0.004°
Cell volume	2400.3 ± 0.2 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	0.0947
Residual factor for significantly intense reflections	0.0667
Weighted residual factors for significantly intense reflections	0.1772
Weighted residual factors for all reflections included in the refinement	0.1935
Goodness-of-fit parameter for all reflections included in the refinement	1.072
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
281841 (current)	2023-03-13	cif/ Adding structures of 8106929 via cif-deposit CGI script.	8106929.cif