Crystallography Open Database

Information card for entry 8106400

Preview

Coordinates	8106400.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H18 F2 N2 O3 S
Calculated formula	C26 H18 F2 N2 O3 S
SMILES	c1(c(cccc1)F)/C=C1/C(=O)/C(=C/c2ccc(cc2)C#N)CN(C1)S(=O)(=O)c1ccc(cc1)F
Title of publication	Crystal structure of 4-((E)-((E)-5-(2-fluorobenzylidene)-1-((4-fluorophenyl)sulfonyl)-4-oxopiperidin-3-ylidene)methyl)benzonitrile, C26H18F2N2O3S
Authors of publication	Liu, Lian-Dong; Liu, Shu-Lian; Hou, Gui-Ge
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2018
Journal volume	233
Journal issue	6
Pages of publication	1063 - 1065
a	8.412 ± 0.003 Å
b	22.056 ± 0.008 Å
c	12.125 ± 0.004 Å
α	90°
β	102.316 ± 0.005°
γ	90°
Cell volume	2197.8 ± 1.3 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	0.067
Residual factor for significantly intense reflections	0.0475
Weighted residual factors for significantly intense reflections	0.1076
Weighted residual factors for all reflections included in the refinement	0.1156
Goodness-of-fit parameter for all reflections included in the refinement	1.033
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
279903 (current)	2022-12-15	cif/ Adding structures of 8106400 via cif-deposit CGI script.	8106400.cif