Crystallography Open Database

Information card for entry 8107127

Preview

Coordinates	8107127.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	5-(4-(1<i>H</i>-tetrazol-5-yl)phenyl)-1<i>H</i>- imidazol-3-ium 7-carboxy-1,3-dioxo-1<i>H</i>,3<i>H</i>-benzo[<i>de</i>] isochromene-6-carboxylate monohydrate
Formula	C24 H16 N6 O8
Calculated formula	C24 H16 N6 O8
Title of publication	Crystal structure of 5-(4-(1H-tetrazol-5-yl)phenyl)-1H-imidazol-3-ium 7-carboxy-1,3-dioxo-1H,3H-benzo[de]isochromene-6-carboxylate monohydrate 4,5-anhydride, C24H16N6O8
Authors of publication	Sheng, Liang-Quan; Xu, Hua-Jie
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2016
Journal volume	231
Journal issue	4
Pages of publication	1149 - 1151
a	8.9705 ± 0.001 Å
b	25.494 ± 0.003 Å
c	10.2372 ± 0.0012 Å
α	90°
β	112.888 ± 0.002°
γ	90°
Cell volume	2156.9 ± 0.4 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
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	0.073
Residual factor for significantly intense reflections	0.0467
Weighted residual factors for significantly intense reflections	0.1156
Weighted residual factors for all reflections included in the refinement	0.1296
Goodness-of-fit parameter for all reflections included in the refinement	1.031
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
282986 (current)	2023-05-04	cif/ Adding structures of 8107127 via cif-deposit CGI script.	8107127.cif