Information card for entry 1506689

Structure parameters

• Formula: C30 H30 B P
• Calculated formula: C30 H30 B P
• SMILES: P1(c2c(cc(cc2C)C)C)c2ccccc2B(c2c1cccc2)c1c(cc(cc1C)C)C
• Title of publication: Dibenzophosphaborin: a hetero-pi-conjugated molecule with fluorescent properties based on intramolecular charge transfer between phosphorus and boron atoms.
• Authors of publication: Agou, Tomohiro; Kobayashi, Junji; Kawashima, Takayuki
• Journal of publication: Organic letters
• Year of publication: 2005
• Journal volume: 7
• Journal issue: 20
• Pages of publication: 4373 - 4376
• a: 8.583 ± 0.004 Å
• b: 18.449 ± 0.008 Å
• c: 15.254 ± 0.007 Å
• α: 90 ± 0.0017°
• β: 95.9348 ± 0.0018°
• γ: 90 ± 0.0017°
• Cell volume: 2402.5 ± 1.9 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• 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: 0.0632
• Residual factor for significantly intense reflections: 0.0565
• Weighted residual factors for significantly intense reflections: 0.1389
• Weighted residual factors for all reflections included in the refinement: 0.1447
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No