Crystallography Open Database

Information card for entry 4510203

Preview

Coordinates	4510203.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	benzimidazole salt of sebacic acid
Formula	C17 H24 N2 O4
Calculated formula	C17 H24 N2 O4
SMILES	[O-]C(=O)CCCCCCCCC(=O)O.[nH]1c2c([nH+]c1)cccc2
Title of publication	Proton Conducting Compound of Benzimidazole with Sebacic Acid: Structure, Molecular Dynamics, and Proton Conductivity
Authors of publication	Rachocki, Adam; Pogorzelec-Glaser, Katarzyna; Ławniczak, Paweł; Pugaczowa-Michalska, Maria; Łapiński, Andrzej; Hilczer, Bożena; Matczak, Michał; Pietraszko, Adam
Journal of publication	Crystal Growth & Design
Year of publication	2014
Journal volume	14
Journal issue	3
Pages of publication	1211
a	4.9004 ± 0.001 Å
b	14.202 ± 0.003 Å
c	14.325 ± 0.003 Å
α	118.43 ± 0.03°
β	93.44 ± 0.03°
γ	97.06 ± 0.03°
Cell volume	862 ± 0.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1942
Residual factor for significantly intense reflections	0.0525
Weighted residual factors for significantly intense reflections	0.1014
Weighted residual factors for all reflections included in the refinement	0.1369
Goodness-of-fit parameter for all reflections included in the refinement	0.749
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
179649 (current)	2016-03-24	cif/4/51/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/51/02.	4510203.cif
106423	2014-03-15	cif/ Adding structures of 4510203 via cif-deposit CGI script.	4510203.cif