Crystallography Open Database

Information card for entry 1549948

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Coordinates	1549948.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	2-propyl-1H-benzimidazole
Formula	C10 H12 N2
Calculated formula	C10 H12 N2
SMILES	[nH]1c(nc2c1cccc2)CCC
Title of publication	Conformational aspects of polymorphs and phases of 2-propyl-1<i>H</i>-benzimidazole
Authors of publication	Zuñiga, Fco. Javier; Cruz-Cabeza, Aurora J.; Aretxabaleta, Xabier M.; de la Pinta, Noelia; Breczewski, Tomasz; Quesada-Moreno, María Mar; Avilés-Moreno, Juan Ramón; López-González, Juan Jesús; Claramunt, Rosa M.; Elguero, Jose
Journal of publication	IUCrJ
Year of publication	2018
Journal volume	5
Journal issue	6
a	9.0006 ± 0.0002 Å
b	20.7778 ± 0.0004 Å
c	9.7487 ± 0.0002 Å
α	90°
β	90°
γ	90°
Cell volume	1823.13 ± 0.07 Å³
Cell temperature	200 ± 0.1 K
Ambient diffraction temperature	200 ± 0.1 K
Number of distinct elements	3
Space group number	29
Hermann-Mauguin space group symbol	P c a 21
Hall space group symbol	P 2c -2ac
Residual factor for all reflections	0.0315
Residual factor for significantly intense reflections	0.0311
Weighted residual factors for significantly intense reflections	0.044
Weighted residual factors for all reflections included in the refinement	0.0441
Goodness-of-fit parameter for significantly intense reflections	3.08
Goodness-of-fit parameter for all reflections included in the refinement	3.06
Diffraction radiation probe	x-ray
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
210977 (current)	2018-09-15	cif/ Adding structures of 1549947, 1549948, 1549949 via cif-deposit CGI script.	1549948.cif