Information card for entry 4330723

Structure parameters

• Formula: C26 H21 F3 O3 S2 Se
• Calculated formula: C26 H21 F3 O3 S2 Se
• SMILES: [Se+](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: 10.549 ± 0.005 Å
• b: 12.528 ± 0.005 Å
• c: 19.099 ± 0.008 Å
• α: 78.09 ± 0.03°
• β: 88.67 ± 0.03°
• γ: 79.24 ± 0.03°
• Cell volume: 2426 ± 1.9 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: 0.1001
• Weighted residual factors for all reflections included in the refinement: 0.3122
• Goodness-of-fit parameter for all reflections included in the refinement: 1.155
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No