Information card for entry 4105575

Structure parameters

• Formula: C26 H23 O2 P S
• Calculated formula: C26 H23 O2 P S
• SMILES: c1cc(cc2c1c1c(c3ccccc3[P@]1(=O)c1ccccc1)s2)C(=O)CCCCC
• 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: 7.599 ± 0.0001 Å
• b: 11.92 ± 0.0002 Å
• c: 23.585 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2136.33 ± 0.06 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0451
• Residual factor for significantly intense reflections: 0.0421
• Weighted residual factors for significantly intense reflections: 0.1166
• Weighted residual factors for all reflections included in the refinement: 0.12
• Goodness-of-fit parameter for all reflections included in the refinement: 1.153
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No