Crystallography Open Database

Information card for entry 4330726

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Structure parameters

Formula	C20 H16 Br F3 O3 S Se
Calculated formula	C20 H16 Br F3 O3 S Se
SMILES	Brc1ccc2c3c(ccc([Se+](c4ccccc4)C)c13)CC2.S(=O)(=O)([O-])C(F)(F)F
Title of publication	Noncovalent Interactions in Peri-Substituted Chalconium Acenaphthene and Naphthalene Salts: A Combined Experimental, Crystallographic, Computational, and Solid-State NMR Study
Authors of publication	Fergus R. Knight; Rebecca A. M. Randall; Kasun S. Athukorala Arachchige; Lucy Wakefield; John M. Griffin; Sharon E. Ashbrook; Michael Bühl; Alexandra M. Z. Slawin; J. Derek Woollins
Journal of publication	Inorganic Chemistry
Year of publication	2012
Journal volume	51
Pages of publication	11087 - 11097
a	7.898 ± 0.006 Å
b	11.451 ± 0.01 Å
c	12.05 ± 0.01 Å
α	106.39 ± 0.02°
β	93.176 ± 0.015°
γ	96.522 ± 0.014°
Cell volume	1034.4 ± 1.5 Å³
Cell temperature	125 K
Ambient diffraction temperature	125 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for significantly intense reflections	0.0871
Weighted residual factors for all reflections included in the refinement	0.2914
Goodness-of-fit parameter for all reflections included in the refinement	1.151
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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