Crystallography Open Database

Information card for entry 8106766

Preview

Coordinates	8106766.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H12 Cl2 O
Calculated formula	C17 H12 Cl2 O
SMILES	c1(ccc(cc1)Cl)/C=C/C(=O)/C=C/c1ccc(cc1)Cl
Title of publication	Crystal structure of (1E,4E)-1,5-bis(4-chlorophenyl)penta-1,4-dien-3-one, C17H12Cl2O
Authors of publication	Maluleka, Marole M.; Mphahlele, Malose J.
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2017
Journal volume	232
Journal issue	6
Pages of publication	1049 - 1050
a	17.2845 ± 0.0014 Å
b	14.2007 ± 0.0011 Å
c	5.8795 ± 0.0005 Å
α	90°
β	99.088 ± 0.003°
γ	90°
Cell volume	1425 ± 0.2 Å³
Cell temperature	263 ± 2 K
Ambient diffraction temperature	263 ± 2 K
Number of distinct elements	4
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	0.0709
Residual factor for significantly intense reflections	0.0567
Weighted residual factors for significantly intense reflections	0.1309
Weighted residual factors for all reflections included in the refinement	0.1395
Goodness-of-fit parameter for all reflections included in the refinement	1.114
Diffraction radiation probe	x-ray
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
280870 (current)	2023-02-13	cif/ Adding structures of 8106766 via cif-deposit CGI script.	8106766.cif