Information card for entry 4330717

Structure parameters

• Formula: C26 H21 F3 O3 S3
• Calculated formula: C26 H21 F3 O3 S3
• SMILES: [S+](c1ccc2c3c(ccc(Sc4ccccc4)c13)CC2)(c1ccccc1)C.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: 10.563 ± 0.004 Å
• b: 12.522 ± 0.004 Å
• c: 18.796 ± 0.007 Å
• α: 78.533 ± 0.019°
• β: 88.85 ± 0.03°
• γ: 79.85 ± 0.03°
• Cell volume: 2398.1 ± 1.5 ų
• Cell temperature: 125 K
• Ambient diffraction temperature: 125 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for significantly intense reflections: 0.1011
• Weighted residual factors for all reflections included in the refinement: 0.2921
• Goodness-of-fit parameter for all reflections included in the refinement: 1.171
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No