Crystallography Open Database

Information card for entry 8106555

Preview

Coordinates	8106555.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C33 H29 B Cl N5 S
Calculated formula	C33 H29 B Cl N5 S
SMILES	[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.s1nc2ccc(Cl)c([NH+]=C3NCCN3)c2n1
Title of publication	Synthesis and crystal structure of 2-((5-chlorobenzo[c][1,2,5]thiadiazol-4-yl)amino)-4,5-dihydro-1H-imidazol-3-ium tetraphenylborate, C33H29BClN5S
Authors of publication	Ghabbour, Hazem A.; Mostafa, Gamal A.E.
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2017
Journal volume	232
Journal issue	3
Pages of publication	421 - 422
a	11.2163 ± 0.0007 Å
b	15.2998 ± 0.001 Å
c	19.5929 ± 0.0011 Å
α	90°
β	122.251 ± 0.003°
γ	90°
Cell volume	2843.5 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
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	0.1096
Residual factor for significantly intense reflections	0.0592
Weighted residual factors for significantly intense reflections	0.1165
Weighted residual factors for all reflections included in the refinement	0.1362
Goodness-of-fit parameter for all reflections included in the refinement	1.037
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
280531 (current)	2023-01-23	cif/ Adding structures of 8106555 via cif-deposit CGI script.	8106555.cif