Crystallography Open Database

Information card for entry 7210534

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Structure parameters

Common name	2,6-bis(2,4-dichlorobenzylidene)cyclohexanone
Formula	C20 H14 Cl4 O
Calculated formula	C20 H14 Cl4 O
SMILES	Clc1cc(Cl)ccc1/C=C/1CCC/C(=C\c2ccc(Cl)cc2Cl)C1=O
Title of publication	Experimental verification of a subtle low-temperature phase transition suggested by DFT-D energy minimisation
Authors of publication	Bond, Andrew D.; Solanko, Katarzyna A.; van de Streek, Jacco; Neumann, Marcus A.
Journal of publication	CrystEngComm
Year of publication	2011
Journal volume	13
Journal issue	6
Pages of publication	1768
a	14.3623 ± 0.0006 Å
b	7.823 ± 0.0004 Å
c	31.5402 ± 0.0013 Å
α	90°
β	90°
γ	90°
Cell volume	3543.7 ± 0.3 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	4
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0464
Residual factor for significantly intense reflections	0.0335
Weighted residual factors for significantly intense reflections	0.0797
Weighted residual factors for all reflections included in the refinement	0.0845
Goodness-of-fit parameter for all reflections included in the refinement	1.035
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
301864 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/21/ Each referenced PubChem compound corresponds to the full crystal structure.	7210534.cif
180436	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/05.	7210534.cif
88427	2013-09-12	cif/ Adding structures of 7210530, 7210531, 7210532, 7210533, 7210534, 7210535, 7210536 via cif-deposit CGI script.	7210534.cif