Crystallography Open Database

Information card for entry 4500394

Preview

Coordinates	4500394.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	4,4'-Dichlorobenzil
Chemical name	1,2-Bis(4-chlorophenyl)ethane-1,2-dione
Formula	C14 H8 Cl2 O2
Calculated formula	C14 H8 Cl2 O2
SMILES	c1(ccc(cc1)Cl)C(=O)C(=O)c1ccc(cc1)Cl
Title of publication	Competitive Interactions in the Crystal Structures of Benzils Effected by Different Halogen Substitution
Authors of publication	Felsmann, Marika; Eissmann, Frank; Schwarzer, Anke; Weber, Edwin
Journal of publication	Crystal Growth & Design
Year of publication	2011
Journal volume	11
Journal issue	4
Pages of publication	982
a	6.0292 ± 0.0002 Å
b	3.8688 ± 0.0001 Å
c	25.3201 ± 0.0008 Å
α	90°
β	92.004 ± 0.002°
γ	90°
Cell volume	590.25 ± 0.03 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 2 K
Number of distinct elements	4
Space group number	13
Hermann-Mauguin space group symbol	P 1 2/n 1
Hall space group symbol	-P 2yac
Residual factor for all reflections	0.0389
Residual factor for significantly intense reflections	0.0339
Weighted residual factors for significantly intense reflections	0.0799
Weighted residual factors for all reflections included in the refinement	0.082
Goodness-of-fit parameter for all reflections included in the refinement	1.163
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
179534 (current)	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/03.	4500394.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4500394.cif
34476	2012-02-25	../uploads/cif-deposit/cod/cif Adding structures of 4500394 via cif-deposit CGI script.	4500394.cif