Crystallography Open Database

Information card for entry 1545696

Preview

Coordinates	1545696.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H15.75 Br2 Cl O6.38
Calculated formula	C20 H15.75 Br2 Cl O6.375
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	13.2991 ± 0.0006 Å
b	20.2762 ± 0.0012 Å
c	15.0236 ± 0.0007 Å
α	90°
β	91.184 ± 0.005°
γ	90°
Cell volume	4050.3 ± 0.4 Å³
Cell temperature	200 ± 0.14 K
Ambient diffraction temperature	200 ± 0.14 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.1335
Residual factor for significantly intense reflections	0.0759
Weighted residual factors for significantly intense reflections	0.1755
Weighted residual factors for all reflections included in the refinement	0.2089
Goodness-of-fit parameter for all reflections included in the refinement	1.018
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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