Crystallography Open Database

Information card for entry 7212787

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Structure parameters

Formula	C19 H32 I N2 O0.5
Calculated formula	C19 H32 I N2 O0.5
SMILES	O.[I-].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	9.288 ± 0.007 Å
b	13.7946 ± 0.0013 Å
c	18.739 ± 0.003 Å
α	69.402 ± 0.014°
β	76.16 ± 0.03°
γ	86.15 ± 0.03°
Cell volume	2181.8 ± 1.7 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.0713
Residual factor for significantly intense reflections	0.0497
Weighted residual factors for significantly intense reflections	0.1363
Weighted residual factors for all reflections included in the refinement	0.1457
Goodness-of-fit parameter for all reflections included in the refinement	0.992
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
301864 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/21/ Each referenced PubChem compound corresponds to the full crystal structure.	7212787.cif
180458	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.	7212787.cif
125085	2014-10-08	cif/7 Fixing Z values and formulae for several entries	7212787.cif
93278	2014-01-12	cif/ Adding structures of 7212785, 7212786, 7212787 via cif-deposit CGI script.	7212787.cif