Crystallography Open Database

Information card for entry 8105845

Preview

Coordinates	8105845.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H18 F N3 O3 S
Calculated formula	C27 H18 F N3 O3 S
SMILES	c1(ccc(cc1)C#N)/C=C\1C(=O)C(=C\c2ccc(cc2)C#N)\CN(C1)S(=O)(=O)c1ccc(cc1)F
Title of publication	Crystal structure of (3E,5E)-3,5-bis(4-cyanobenzylidene)-1-((4-fluorophenyl)sulfonyl)piperidin-4-one, C27H18FN3O3S
Authors of publication	Li, Xiao-Yan; Meng, Qing-Guo; Hou, Gui-Ge
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2019
Journal volume	234
Journal issue	4
Pages of publication	771 - 773
a	8.091 ± 0.006 Å
b	42.84 ± 0.03 Å
c	7.096 ± 0.006 Å
α	90°
β	107.806 ± 0.01°
γ	90°
Cell volume	2342 ± 3 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1109
Residual factor for significantly intense reflections	0.0616
Weighted residual factors for significantly intense reflections	0.1147
Weighted residual factors for all reflections included in the refinement	0.1321
Goodness-of-fit parameter for all reflections included in the refinement	0.983
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
278110 (current)	2022-09-23	cif/ Adding structures of 8105845 via cif-deposit CGI script.	8105845.cif