Information card for entry 4330724

Structure parameters

• Formula: C20 H16 Br F3 O3 S2
• Calculated formula: C20 H16 Br F3 O3 S2
• SMILES: Brc1ccc2c3c(ccc([S+](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: 12.314 ± 0.004 Å
• b: 12.924 ± 0.004 Å
• c: 14.493 ± 0.005 Å
• α: 101.755 ± 0.003°
• β: 98.148 ± 0.005°
• γ: 114.784 ± 0.006°
• Cell volume: 1982.1 ± 1.1 ų
• Cell temperature: 125 K
• Ambient diffraction temperature: 125 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for significantly intense reflections: 0.0835
• Weighted residual factors for all reflections included in the refinement: 0.2767
• Goodness-of-fit parameter for all reflections included in the refinement: 1.131
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No