Crystallography Open Database

Information card for entry 8107089

Preview

Coordinates	8107089.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H18 N2 O8
Calculated formula	C26 H18 N2 O8
SMILES	C1(=O)[C@@H]2[C@H](C(=O)N1c1ccc(cc1)C(=O)O)C1[C@H]3[C@@H](C2C=C1)C(=O)N(C3=O)c1ccc(cc1)C(=O)O
Title of publication	Crystal structure of 4,4′-(1,3,5,7-tetraoxo-3a,4,4a,5,7,7a,8,8a-octahydro-4,8-ethenopyrrolo [3,4-f]isoindole-2,6(1H,3H)-diyl)dibenzoic acid, C26H18N2O8
Authors of publication	Li, Yaping; Sun, Dajun; Ming, Julia; Su, Guanfang
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2016
Journal volume	231
Journal issue	4
Pages of publication	1043 - 1044
a	7.7679 ± 0.0019 Å
b	11 ± 0.003 Å
c	13.37 ± 0.003 Å
α	75.682 ± 0.005°
β	81.286 ± 0.005°
γ	69.905 ± 0.005°
Cell volume	1036.8 ± 0.4 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	0.1245
Residual factor for significantly intense reflections	0.0643
Weighted residual factors for significantly intense reflections	0.1325
Weighted residual factors for all reflections included in the refinement	0.168
Goodness-of-fit parameter for all reflections included in the refinement	0.957
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
282733 (current)	2023-04-19	cif/ Adding structures of 8107089 via cif-deposit CGI script.	8107089.cif