Information card for entry 4081802

Structure parameters

• Formula: C33 H36 B O P
• Calculated formula: C33 H36 B O P
• SMILES: P(C(OB1c2c(c3c1cccc3)cccc2)(c1ccccc1)c1ccccc1)(C(C)(C)C)C(C)(C)C
• Title of publication: Reactivity of Phosphaboradibenzofulvene toward Hydrogen, Acetonitrile, Benzophenone, and 2,3-Dimethylbutadiene
• Authors of publication: Breunig, Jens Michael; Hübner, Alexander; Bolte, Michael; Wagner, Matthias; Lerner, Hans-Wolfram
• Journal of publication: Organometallics
• Year of publication: 2013
• Journal volume: 32
• Journal issue: 22
• Pages of publication: 6792
• a: 8.5464 ± 0.0008 Å
• b: 18.25 ± 0.0016 Å
• c: 34.363 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5359.7 ± 0.8 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1371
• Residual factor for significantly intense reflections: 0.0667
• Weighted residual factors for significantly intense reflections: 0.1202
• Weighted residual factors for all reflections included in the refinement: 0.1432
• Goodness-of-fit parameter for all reflections included in the refinement: 0.93
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No