Information card for entry 4105572

Structure parameters

• Formula: C22 H16 F3 O3 P S2
• Calculated formula: C22 H16 F3 O3 P S2
• SMILES: C[P+]1(c2c3ccccc3sc2c2ccccc12)c1ccccc1.C(F)(F)(F)S(=O)(=O)[O-]
• Title of publication: Dually Switchable Heterotetracenes: Addressing the Photophysical Properties and Self-Organization of the P-S System
• Authors of publication: Yi Ren; Thomas Baumgartner
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2011
• Journal volume: 133
• Pages of publication: 1328 - 1340
• a: 8.474 ± 0.0003 Å
• b: 11.042 ± 0.0003 Å
• c: 12.124 ± 0.0004 Å
• α: 107.154 ± 0.002°
• β: 93.401 ± 0.002°
• γ: 104.965 ± 0.002°
• Cell volume: 1035.87 ± 0.06 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 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 all reflections: 0.0473
• Residual factor for significantly intense reflections: 0.0414
• Weighted residual factors for significantly intense reflections: 0.1028
• Weighted residual factors for all reflections included in the refinement: 0.1101
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No