Information card for entry 7102810

Structure parameters

• Formula: C30 H44 Br N2 O P
• Calculated formula: C30 H44 Br N2 O P
• SMILES: CC(C)c1c(c(ccc1)C(C)C)N1C(=C(C(C)=[N+](c2c(cccc2C(C)C)C(C)C)P1O)C)C.[Br-]
• Title of publication: A β-diketiminato hydroxyphosphenium cation: phosphinous acid‒secondary phosphine oxidetautomerism revisited
• Authors of publication: Lu, Zheng; Findlater, Michael; Cowley, Alan H.
• Journal of publication: Chemical Communications (Cambridge, United Kingdom)
• Year of publication: 2008
• Journal issue: 2
• Pages of publication: 184 - 186
• a: 16.119 ± 0.003 Å
• b: 14.615 ± 0.003 Å
• c: 25.53 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6014 ± 2 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 6
• 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: 0.2696
• Residual factor for significantly intense reflections: 0.0915
• Weighted residual factors for significantly intense reflections: 0.1908
• Weighted residual factors for all reflections included in the refinement: 0.2915
• Goodness-of-fit parameter for all reflections included in the refinement: 0.988
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No