Information card for entry 4084916

Structure parameters

• Formula: C67 H88 B Cl O P3 Rh
• Calculated formula: C67 H88 B Cl O P3 Rh
• SMILES: [Rh]1(Cl)([P](C(C)C)(C(C)C)C(C)C)([P](C(C)C)(C(C)C)C(C)C)[C](=C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)=[CH2]1.O1CCCC1.c1cc(ccc1)[B-](c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Synthesis of Phosphonium-Substituted Vinylidene Complexes from [HC\τb CCH2PPh3]+: Exploring the Competition between Allene and Vinylidene Formation.
• Authors of publication: Smith, Elizabeth J.; Pridmore, Natalie E.; Whitwood, Adrian C.; Lynam, Jason M.
• Journal of publication: Organometallics
• Year of publication: 2014
• Journal volume: 33
• Journal issue: 24
• Pages of publication: 7260
• a: 11.6843 ± 0.0004 Å
• b: 12.6555 ± 0.0004 Å
• c: 21.5962 ± 0.0015 Å
• α: 99.886 ± 0.007°
• β: 90.287 ± 0.006°
• γ: 106.837 ± 0.008°
• Cell volume: 3006.1 ± 0.3 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0487
• Residual factor for significantly intense reflections: 0.0366
• Weighted residual factors for significantly intense reflections: 0.0781
• Weighted residual factors for all reflections included in the refinement: 0.0827
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No