Crystallography Open Database

Information card for entry 4500396

Preview

Coordinates	4500396.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	4,4'-Diiodobenzil
Chemical name	1,2-Bis(4-iodophenyl)ethane-1,2-dione
Formula	C14 H8 I2 O2
Calculated formula	C14 H8 I2 O2
SMILES	Ic1ccc(C(=O)C(=O)c2ccc(cc2)I)cc1
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	5.8782 ± 0.0008 Å
b	27.12 ± 0.004 Å
c	4.1474 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	661.17 ± 0.15 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 2 K
Number of distinct elements	4
Space group number	18
Hermann-Mauguin space group symbol	P 21 21 2
Hall space group symbol	P 2 2ab
Residual factor for all reflections	0.0232
Residual factor for significantly intense reflections	0.023
Weighted residual factors for significantly intense reflections	0.0576
Weighted residual factors for all reflections included in the refinement	0.0577
Goodness-of-fit parameter for all reflections included in the refinement	1.368
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.	4500396.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4500396.cif
34478	2012-02-25	../uploads/cif-deposit/cod/cif Adding structures of 4500396 via cif-deposit CGI script.	4500396.cif