Information card for entry 4105574

Structure parameters

• Formula: C25 H22 F3 O6 P S2
• Calculated formula: C25 H22 F3 O6 P S2
• SMILES: C[P+]1(C2=C(c3ccccc13)S(=O)(=O)c1ccccc21)c1ccccc1.C(S(=O)(=O)[O-])(F)(F)F.C(=O)(C)C
• 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: 7.91 ± 0.0003 Å
• b: 11.238 ± 0.0003 Å
• c: 15.195 ± 0.0005 Å
• α: 91.953 ± 0.002°
• β: 97.815 ± 0.002°
• γ: 102.315 ± 0.002°
• Cell volume: 1304.61 ± 0.08 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: 0.0575
• Residual factor for significantly intense reflections: 0.0451
• Weighted residual factors for significantly intense reflections: 0.117
• Weighted residual factors for all reflections included in the refinement: 0.1377
• Goodness-of-fit parameter for all reflections included in the refinement: 1.12
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No