Information card for entry 4325707

Structure parameters

• Common name: sd136
• Chemical name: 4-Aza-5-(3-bromophenyl)dibenzophosphole-5-oxide
• Formula: C17 H11 Br N O P
• Calculated formula: C17 H11 Br N O P
• SMILES: Brc1cc(P2(=O)c3ncccc3c3c2cccc3)ccc1
• Title of publication: Azadibenzophospholes: Functional Building Blocks with Pronounced Electron-Acceptor Character
• Authors of publication: Stefan Durben; Thomas Baumgartner
• Journal of publication: Inorganic Chemistry
• Year of publication: 2011
• Journal volume: 50
• Pages of publication: 6823 - 6836
• a: 26.4755 ± 0.0011 Å
• b: 8.7326 ± 0.0004 Å
• c: 13.7296 ± 0.0008 Å
• α: 90°
• β: 115.381 ± 0.0026°
• γ: 90°
• Cell volume: 2867.9 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0897
• Residual factor for significantly intense reflections: 0.0595
• Weighted residual factors for significantly intense reflections: 0.1205
• Weighted residual factors for all reflections included in the refinement: 0.1375
• Goodness-of-fit parameter for all reflections included in the refinement: 1.105
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No