Crystallography Open Database

Information card for entry 7202469

7202468 << 7202469 >> 7202470

Preview

Coordinates	7202469.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	chloranil
Chemical name	chloranil
Formula	C6 Cl4 O2
Calculated formula	C6 Cl4 O2
SMILES	C1(=C(C(=O)C(=C(C1=O)Cl)Cl)Cl)Cl
Title of publication	On the accurate estimation of intermolecular interactions and charge transfer: the case of TTF-CA
Authors of publication	Pilar García; Slimane Dahaoui; Claudine Katan; Mohamed Souhassou; Claude Lecomte
Journal of publication	Faraday Discussions
Year of publication	2007
Journal volume	135
Pages of publication	217
a	8.5745 ± 0.0008 Å
b	5.6898 ± 0.0005 Å
c	8.7004 ± 0.0008 Å
α	90°
β	105.952 ± 0.008°
γ	90°
Cell volume	408.12 ± 0.07 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	3
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	0.0395
Residual factor for significantly intense reflections	0.0167
Weighted residual factors for significantly intense reflections	0.0137
Weighted residual factors for all reflections included in the refinement	0.0162
Goodness-of-fit parameter for all reflections included in the refinement	0.77
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
180355 (current)	2016-03-26	cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/24.	7202469.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7202469.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7202469.cif
1188	2010-06-06	cif/{1,7}/ Adding CIFs from Miguel-Quiros-2010_05, New-J-Chem-2007, Org-Biomol-Chem-2007 and RSC-2007 data extraction directories.	7202469.cif