Crystallography Open Database

Information card for entry 2243150

Preview

Coordinates	2243150.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	(2<i>E</i>,2'<i>E</i>)-1,1'-[Selenobis(4,1-phenylene)]bis[3-(4-chlorophenyl)prop-2-en-1-one]
Formula	C30 H20 Cl2 O2 Se
Calculated formula	C30 H20 Cl2 O2 Se
SMILES	[Se](c1ccc(cc1)C(=O)/C=C/c1ccc(Cl)cc1)c1ccc(cc1)C(=O)/C=C/c1ccc(Cl)cc1
Title of publication	Crystal structure and Hirshfeld surface analysis of (2<i>E</i>,2'<i>E</i>)-1,1'-[selenobis(4,1-phenylene)]bis[3-(4-chlorophenyl)prop-2-en-1-one]
Authors of publication	Bouraoui, Hazem; Mechehoud, Youcef; Chetioui, Souheyla; Touzani, Rachid; Medjani, Meriem; Benmilat, Ahmed; Boudjada, Ali
Journal of publication	Acta Crystallographica Section E
Year of publication	2019
Journal volume	75
Journal issue	11
Pages of publication	1724 - 1728
a	4.9468 ± 0.0003 Å
b	5.8712 ± 0.0006 Å
c	21.353 ± 0.0018 Å
α	85.019 ± 0.008°
β	84.094 ± 0.006°
γ	86.465 ± 0.007°
Cell volume	613.68 ± 0.09 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.0706
Residual factor for significantly intense reflections	0.0384
Weighted residual factors for significantly intense reflections	0.0585
Weighted residual factors for all reflections included in the refinement	0.0744
Goodness-of-fit parameter for all reflections included in the refinement	0.807
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
219491 (current)	2019-10-24	cif/ Adding structures of 2243150 via cif-deposit CGI script.	2243150.cif