Crystallography Open Database

Information card for entry 4031516

Preview

Structure parameters

Formula	C32 H41 Cl3 N2
Calculated formula	C32 H41 Cl3 N2
SMILES	c1n(c2ccccc2[n+]1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C.[Cl-].C(Cl)Cl
Title of publication	A facile synthetic route to benzimidazolium salts bearing bulky aromatic N-substituents.
Authors of publication	Grieco, Gabriele; Blacque, Olivier; Berke, Heinz
Journal of publication	Beilstein journal of organic chemistry
Year of publication	2015
Journal volume	11
Pages of publication	1656 - 1666
a	12.6905 ± 0.0003 Å
b	18.5911 ± 0.0003 Å
c	14.3067 ± 0.0004 Å
α	90°
β	113.687 ± 0.003°
γ	90°
Cell volume	3091.02 ± 0.14 Å³
Cell temperature	183 ± 2 K
Ambient diffraction temperature	183 ± 1 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.085
Residual factor for significantly intense reflections	0.0777
Weighted residual factors for significantly intense reflections	0.2073
Weighted residual factors for all reflections included in the refinement	0.2142
Goodness-of-fit parameter for all reflections included in the refinement	1.077
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301828 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure.	4031516.cif
176428	2016-02-13	Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively.	4031516.cif
173611	2016-01-06	cif/ Updating files of 4031516 Original log message: Adding full bibliography for 4031516.cif.	4031516.cif
157540	2015-09-18	cif/ Adding structures of 4031516 via cif-deposit CGI script.	4031516.cif