Information card for entry 4105576

Structure parameters

• Formula: C27 H12 F5 O2 P S
• Calculated formula: C27 H12 F5 O2 P S
• SMILES: c1cc(cc2c1c1c(c3ccccc3P1(=O)c1ccccc1)s2)C(=O)c1c(c(c(c(c1F)F)F)F)F
• 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: 10.005 ± 0.0003 Å
• b: 23.945 ± 0.0012 Å
• c: 9.833 ± 0.0004 Å
• α: 90°
• β: 108.515 ± 0.002°
• γ: 90°
• Cell volume: 2233.76 ± 0.16 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• 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: 0.1315
• Residual factor for significantly intense reflections: 0.0928
• Weighted residual factors for significantly intense reflections: 0.164
• Weighted residual factors for all reflections included in the refinement: 0.1847
• Goodness-of-fit parameter for all reflections included in the refinement: 1.203
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No