Crystallography Open Database

Information card for entry 1549947

Preview

Coordinates	1549947.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	2-propyl-1H-benzimidazole
Formula	C10 H12 N2
Calculated formula	C10 H12 N2
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	8.99566 ± 0.00012 Å
b	21.5226 ± 0.0003 Å
c	9.8982 ± 0.00012 Å
α	90°
β	90°
γ	90°
Cell volume	1916.39 ± 0.04 Å³
Cell temperature	380 K
Ambient diffraction temperature	380 K
Number of distinct elements	3
Space group number	57
Hermann-Mauguin space group symbol	P c a m
Hall space group symbol	-P 2c 2ac
Residual factor for all reflections	0.0611
Residual factor for significantly intense reflections	0.0442
Weighted residual factors for all reflections	0.0448
Weighted residual factors for significantly intense reflections	0.0415
Goodness-of-fit parameter for all reflections	1.28
Method of determination	powder diffraction
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54051 Å
Diffraction radiation type	CuKα-1-
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.	1549947.cif