Information card for entry 2228304

Structure parameters

• Chemical name: Bis(triphenylphosphine)iminium bromide acetonitrile monosolvate
• Formula: C38 H33 Br N2 P2
• Calculated formula: C38 H33 Br N2 P2
• SMILES: [P+](N=P(c1ccccc1)(c1ccccc1)c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.[Br-].CC#N
• Title of publication: Bis(triphenylphosphine)iminium bromide acetonitrile monosolvate
• Authors of publication: Knapp, Carsten; Uzun, Rabiya
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 12
• Pages of publication: o3186
• a: 19.7113 ± 0.0006 Å
• b: 15.9564 ± 0.0005 Å
• c: 20.3318 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6394.8 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0512
• Residual factor for significantly intense reflections: 0.0344
• Weighted residual factors for significantly intense reflections: 0.0785
• Weighted residual factors for all reflections included in the refinement: 0.0849
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes