Crystallography Open Database

Information card for entry 8106616

Preview

Coordinates	8106616.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H19 N5 O5 S
Calculated formula	C27 H19 N5 O5 S
SMILES	S(=O)(=O)([O-])c1cc2C(=O)C(=O)Nc2cc1.n1n([n+](nc1c1ccccc1)c1ccccc1)c1ccccc1
Title of publication	The crystal structure of 2,3,5-triphenyl-2,3-dihydro-1H-tetrazol-1-ium 2,3-dioxoindoline-5-sulfonate, C27H19N5O5S
Authors of publication	Ghabbour, Hazem A.; AlRuqi, Obaid S.; Mostafa, Gamal A. E.
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2017
Journal volume	232
Journal issue	4
Pages of publication	603 - 605
a	14.2789 ± 0.0004 Å
b	27.3722 ± 0.0009 Å
c	13.0126 ± 0.0004 Å
α	90°
β	101.805 ± 0.002°
γ	90°
Cell volume	4978.3 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
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	0.1764
Residual factor for significantly intense reflections	0.0809
Weighted residual factors for significantly intense reflections	0.1418
Weighted residual factors for all reflections included in the refinement	0.1705
Goodness-of-fit parameter for all reflections included in the refinement	1.178
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
280660 (current)	2023-01-30	cif/ Adding structures of 8106616 via cif-deposit CGI script.	8106616.cif