Crystallography Open Database

Information card for entry 4031516

Preview

Coordinates	4031516.cif
Original paper (by DOI)	HTML

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

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