Crystallography Open Database

Information card for entry 1549949

Preview

Coordinates	1549949.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	2-propyl-1H-benzimidazole
Formula	C10 H12 N2
Calculated formula	C10 H12 N2
SMILES	c1(CCC)[nH]c2ccccc2n1
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	8.6825 ± 0.0008 Å
b	42.095 ± 0.006 Å
c	9.7523 ± 0.0009 Å
α	90°
β	90°
γ	90°
Cell volume	3564.4 ± 0.7 Å³
Cell temperature	150.01 ± 0.1 K
Ambient diffraction temperature	150.01 ± 0.1 K
Number of distinct elements	3
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0416
Residual factor for significantly intense reflections	0.0405
Weighted residual factors for significantly intense reflections	0.0642
Weighted residual factors for all reflections included in the refinement	0.0645
Goodness-of-fit parameter for significantly intense reflections	3.57
Goodness-of-fit parameter for all reflections included in the refinement	3.53
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.	1549949.cif