Crystallography Open Database

Information card for entry 7212786

Preview

Coordinates	7212786.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H33 Br N2 O
Calculated formula	C19 H33 Br N2 O
SMILES	[Br-].O.n1(c[n+](c2ccccc12)CCCCCC)CCCCCC
Title of publication	N,N′-Dihexylbenzimidazolium salts. Anion-controlled bilayer structures viaπ‒π dimer or C‒H⋯π catemer motifs
Authors of publication	Lee, Kwang-Ming; Lee, Ching-Kuan; Lin, Ivan J. B.
Journal of publication	CrystEngComm
Year of publication	2010
Journal volume	12
Journal issue	12
Pages of publication	4347
a	9.096 ± 0.01 Å
b	9.1414 ± 0.0014 Å
c	13.805 ± 0.003 Å
α	71.505 ± 0.015°
β	78.19 ± 0.05°
γ	76.7 ± 0.03°
Cell volume	1048.6 ± 1.2 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.085
Residual factor for significantly intense reflections	0.0546
Weighted residual factors for significantly intense reflections	0.1343
Weighted residual factors for all reflections included in the refinement	0.1516
Goodness-of-fit parameter for all reflections included in the refinement	1.011
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
180458 (current)	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/27.	7212786.cif
93278	2014-01-12	cif/ Adding structures of 7212785, 7212786, 7212787 via cif-deposit CGI script.	7212786.cif