Information card for entry 7114059

Structure parameters

• Chemical name: (R)-1-[(S)-2-(diphenylphosphino)ferrocenyl]-ethyl-(R)-[phenylphosphin-2- (diphenylphosphinoyl)ethane].2BH3
• Formula: C44 H47 B2 Fe O P3
• Calculated formula: C44 H47 B2 Fe O P3
• SMILES: [Fe]12345678([c]9([P]([BH3])(c%10ccccc%10)c%10ccccc%10)[c]1([cH]2[cH]3[cH]49)[C@H]([P]([BH3])(CCP(=O)(c1ccccc1)c1ccccc1)c1ccccc1)C)[cH]1[cH]8[cH]7[cH]6[cH]51
• Title of publication: The first tridentate phosphine ligand combining planar, phosphorus and carbon chiralityElectronic supplementary information (ESI) available: experimental section. See http://www.rsc.org/suppdata/cc/b2/b208384a/
• Authors of publication: Barbaro, Pierluigi; Bianchini, Claudio; Giambastiani, Giuliano; Togni, Antonio
• Journal of publication: Chemical Communications
• Year of publication: 2002
• Journal issue: 22
• Pages of publication: 2672
• a: 11.436 ± 0.015 Å
• b: 31.504 ± 0.005 Å
• c: 11.27 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4060 ± 5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.1055
• Residual factor for significantly intense reflections: 0.05
• Weighted residual factors for significantly intense reflections: 0.1094
• Weighted residual factors for all reflections included in the refinement: 0.1368
• Goodness-of-fit parameter for all reflections included in the refinement: 0.848
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No