Crystallography Open Database

Information card for entry 8105785

Preview

Coordinates	8105785.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C6 H9 F3 N2 O0
Calculated formula	C6 H9 F3 N2
SMILES	C1(=NC(CN1)(C)C)C(F)(F)F.C1(C(F)(F)F)NC(CN=1)(C)C
Title of publication	Crystal structure of 4,4-dimethyl-2-(trifluoromethyl)-4,5-dihydro-1H-imidazole, C6H9F3N2
Authors of publication	Said, A. Musa; Warad, Ismail; Alzahrani, O. Seraj; Zarrouk, Abdelkader; Lentz, Dieter
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2019
Journal volume	234
Journal issue	3
Pages of publication	579 - 580
a	10.6224 ± 0.0009 Å
b	11.8639 ± 0.0009 Å
c	13.3139 ± 0.0011 Å
α	90°
β	105.903 ± 0.003°
γ	90°
Cell volume	1613.6 ± 0.2 Å³
Cell temperature	102 ± 2 K
Ambient diffraction temperature	102 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0729
Residual factor for significantly intense reflections	0.0618
Weighted residual factors for significantly intense reflections	0.1531
Weighted residual factors for all reflections included in the refinement	0.1629
Goodness-of-fit parameter for all reflections included in the refinement	1.03
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
277920 (current)	2022-09-16	cif/ Adding structures of 8105785 via cif-deposit CGI script.	8105785.cif