Information card for entry 4105154

Structure parameters

• Chemical name: C46H58O10F6S2
• Formula: C46 H58 F6 O10 S2
• Calculated formula: C46 F6 O10 S2
• SMILES: C(F)(F)(F)S(=O)(=O)[O-].O(c1ccc(cc1)[C@H]1[C@H](c2cc([o+]c(c2)C(C)(C)C)C(C)(C)C)[C@H](c2ccc(OC)cc2)[C@H]1c1cc([o+]c(c1)C(C)(C)C)C(C)(C)C)C.C(F)(F)(F)S(=O)(=O)[O-]
• Title of publication: Time-Resolved X-ray Diffraction of the Photochromic α-Styrylpyrylium Trifluoromethanesulfonate Crystal Films Reveals Ultrafast Structural Switching
• Authors of publication: Jörg Hallmann; Wolfgang Morgenroth; Carsten Paulmann; Jav Davaasambuu; Qingyu Kong; Michael Wulff; Simone Techert
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2009
• Journal volume: 131
• Pages of publication: 15018 - 15025
• a: 10.83 ± 0.002 Å
• b: 13.87 ± 0.003 Å
• c: 16.02 ± 0.003 Å
• α: 90°
• β: 105.82 ± 0.03°
• γ: 90°
• Cell volume: 2315.3 ± 0.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 10 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0495
• Residual factor for significantly intense reflections: 0.0511
• Weighted residual factors for significantly intense reflections: 0.1414
• Weighted residual factors for all reflections included in the refinement: 0.136
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.62 Å
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No