Crystallography Open Database

Information card for entry 8104584

Preview

Coordinates	8104584.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H18 F5 N O3 S
Calculated formula	C26 H18 F5 N O3 S
SMILES	C1/C(=C\c2ccc(cc2)F)C(=O)C(=C\c2ccc(cc2)F)\CN1S(=O)(=O)c1ccc(cc1)C(F)(F)F
Title of publication	Crystal structure of (3E,5E)-3,5-bis(4-fluorobenzylidene)-1-((4-trifluoromethyl)benzenesulfonyl)piperidin-4-one, C26H18F5NO3S
Authors of publication	Gao, Zhong-Fei; Wang, Lei; Hou, Gui-Ge; Zhang, Xiao-Fan
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2021
Journal volume	236
Journal issue	6
Pages of publication	1275 - 1278
a	7.8831 ± 0.0004 Å
b	11.9591 ± 0.0007 Å
c	13.3258 ± 0.0007 Å
α	69.072 ± 0.005°
β	88.556 ± 0.004°
γ	73.73 ± 0.005°
Cell volume	1122.48 ± 0.12 Å³
Cell temperature	100 ± 0.1 K
Ambient diffraction temperature	100 ± 0.1 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0674
Residual factor for significantly intense reflections	0.0507
Weighted residual factors for significantly intense reflections	0.1097
Weighted residual factors for all reflections included in the refinement	0.1216
Goodness-of-fit parameter for all reflections included in the refinement	1.041
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
273088 (current)	2022-02-22	cif/ Adding structures of 8104584 via cif-deposit CGI script.	8104584.cif