Crystallography Open Database

Information card for entry 8106721

Preview

Coordinates	8106721.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H14 F6 O
Calculated formula	C21 H14 F6 O
SMILES	O=C1C(=C\c2c(cccc2)C(F)(F)F)\CC/C1=C\c1ccccc1C(F)(F)F
Title of publication	Crystal structure of 2,5-bis((E)-2-(trifluoromethyl)benzylidene)cyclopentan-1-one, C21H14F6O
Authors of publication	Zhang, Wenxin; Qiu, Chenyu; Li, Shanshan; Zhou, Lina; Hu, Mengwei; Chen, Xiaojing; Yu, Bin; Hong, Yan; Liu, Zhiguo; Xia, Qinqin
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2017
Journal volume	232
Journal issue	6
Pages of publication	921 - 922
a	7.847 ± 0.0016 Å
b	7.939 ± 0.0016 Å
c	14.993 ± 0.003 Å
α	83.25 ± 0.03°
β	89.18 ± 0.03°
γ	73.79 ± 0.03°
Cell volume	890.5 ± 0.3 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	0.1659
Residual factor for significantly intense reflections	0.0636
Weighted residual factors for significantly intense reflections	0.1018
Weighted residual factors for all reflections included in the refinement	0.1261
Goodness-of-fit parameter for all reflections included in the refinement	0.982
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
280822 (current)	2023-02-08	cif/ Adding structures of 8106721 via cif-deposit CGI script.	8106721.cif