Crystallography Open Database

Information card for entry 1545695

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Structure parameters

Formula	C20 H14 Br2 O2
Calculated formula	C20 H14 Br2 O2
SMILES	Brc1ccc2OC34Oc5c(C=C4CCCC3=Cc2c1)cc(Br)cc5
Title of publication	Investigations on photochromic properties of 2,6-bis(5-bromo-2-hydroxybenzylidene)cyclohexanone
Authors of publication	Corici, Livia; Sova, Sergiu; Badea, Valentin; Aparaschivei, Diana; Costisor, Otilia; Cseh, Liliana
Journal of publication	Photochem. Photobiol. Sci.
Year of publication	2017
a	6.9626 ± 0.001 Å
b	11.1199 ± 0.0015 Å
c	11.382 ± 0.002 Å
α	75.755 ± 0.014°
β	89.506 ± 0.014°
γ	83.992 ± 0.012°
Cell volume	849.3 ± 0.2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0665
Residual factor for significantly intense reflections	0.0406
Weighted residual factors for significantly intense reflections	0.0698
Weighted residual factors for all reflections included in the refinement	0.0785
Goodness-of-fit parameter for all reflections included in the refinement	0.986
Diffraction radiation probe	x-ray
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
301779 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure.	1545695.cif
195259	2017-04-07	cif/ Adding structures of 1545695, 1545696 via cif-deposit CGI script.	1545695.cif