Crystallography Open Database

Information card for entry 1516178

Preview

Coordinates	1516178.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	tetrachloro-o-benzoquinone
Formula	C6 Cl4 O2
Calculated formula	C6 Cl4 O2
SMILES	C1(=O)C(=O)C(=C(C(=C1Cl)Cl)Cl)Cl
Title of publication	Electronic structures of intermolecular charge-transfer states in fast electron transfers with tetrathiafulvalene donor. Thermal and photoactivation of [2 + 4] cycloaddition to o-chloranil acceptor.
Authors of publication	Rosokha, S. V.; Dibrov, S. M.; Rosokha, T. Y.; Kochi, J. K.
Journal of publication	Photochemical & photobiological sciences : Official journal of the European Photochemistry Association and the European Society for Photobiology
Year of publication	2006
Journal volume	5
Journal issue	10
Pages of publication	914 - 924
a	6.0592 ± 0.0004 Å
b	16.3472 ± 0.0011 Å
c	8.1183 ± 0.0006 Å
α	90°
β	94.249 ± 0.001°
γ	90°
Cell volume	801.92 ± 0.1 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 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	0.0434
Residual factor for significantly intense reflections	0.0393
Weighted residual factors for significantly intense reflections	0.1017
Weighted residual factors for all reflections included in the refinement	0.1057
Goodness-of-fit parameter for all reflections included in the refinement	1.056
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1516178.cif
114164	2014-05-22	cif/ Adding structures of 1516177, 1516178, 1516179, 1516180, 1516181, 1516182, 1516183, 1516184 via cif-deposit CGI script.	1516178.cif