Crystallography Open Database

Information card for entry 2242933

Preview

Structure parameters

Chemical name	(1<i>E</i>,4<i>E</i>)-1,5-Bis(4-bromophenyl)penta-1,4-dien-3-one
Formula	C17 H12 Br2 O
Calculated formula	C17 H12 Br2 O
SMILES	Brc1ccc(cc1)/C=C/C(=O)/C=C/c1ccc(Br)cc1
Title of publication	Crystal structure and Hirshfeld surface analysis of a conformationally unsymmetrical bischalcone: (1<i>E</i>,4<i>E</i>)-1,5-bis(4-bromophenyl)penta-1,4-dien-3-one
Authors of publication	Arif Tawfeeq, Nabeel; Kwong, Huey Chong; Mohamed Tahir, Mohamed Ibrahim; Ravoof, Thahira B. S. A.
Journal of publication	Acta Crystallographica Section E
Year of publication	2019
Journal volume	75
Journal issue	6
Pages of publication	774 - 779
a	17.592 ± 0.0002 Å
b	14.0777 ± 0.0003 Å
c	5.7956 ± 0.0001 Å
α	90°
β	98.742 ± 0.001°
γ	90°
Cell volume	1418.63 ± 0.04 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 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	0.0242
Residual factor for significantly intense reflections	0.0224
Weighted residual factors for significantly intense reflections	0.0551
Weighted residual factors for all reflections included in the refinement	0.0558
Goodness-of-fit parameter for all reflections included in the refinement	1.154
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
215131 (current)	2019-05-14	cif/ hkl/ Adding structures of 2242933 via cif-deposit CGI script.	2242933.cif 2242933.hkl