Crystallography Open Database

Information card for entry 8107485

Preview

Coordinates	8107485.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H12 F4 O
Calculated formula	C18 H12 F4 O
SMILES	C1(=O)C(=C\c2c(cccc2)C(F)(F)F)\CCc2ccc(cc12)F
Title of publication	Crystal structure of E-7-fluoro-2-(2-(trifluoromethyl)benzylidene)-3,4-dihydronaphthalen-1(2H)-one, C18H12F4O
Authors of publication	Zhang, Juan; Hou, Yun; Zhao, Feng-Lan; Meng, Qing-Guo
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2023
Journal volume	238
Journal issue	3
Pages of publication	525 - 527
a	7.94 ± 0.0008 Å
b	8.1071 ± 0.0009 Å
c	13.3238 ± 0.0015 Å
α	89.394 ± 0.009°
β	76.343 ± 0.009°
γ	63.411 ± 0.011°
Cell volume	740.79 ± 0.16 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	0.0751
Residual factor for significantly intense reflections	0.0472
Weighted residual factors for significantly intense reflections	0.1051
Weighted residual factors for all reflections included in the refinement	0.1244
Goodness-of-fit parameter for all reflections included in the refinement	1.017
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
285244 (current)	2023-07-17	cif/ Adding structures of 8107485 via cif-deposit CGI script.	8107485.cif