Information card for entry 7103436

Structure parameters

• Common name: Rhodium(1+)((2,3,6,7-eta)(rac-bicyclo(3.3.1)nona-2.6-diene) (rac-bis-2,2-diphenylphosphinobiphenyl)PF6(1-).
• Chemical name: Rhodium(1+)[(2,3,6,7-eta)(rac-bicyclo[3.3.1]nona-2.6-diene) (rac-bis-2,2-diphenylphosphinobiphenyl)PF6(1-).
• Formula: C47 H42 Cl2 F3 O3 P2 Rh S
• Calculated formula: C47 H42 Cl2 F3 O3 P2 Rh S
• SMILES: [Rh]1234([CH]5[C@H]6C[CH]3=[CH]2[C@@H](C[CH]1=5)C6)[P](c1ccccc1c1c([P]4(c2ccccc2)c2ccccc2)cccc1)(c1ccccc1)c1ccccc1.S(=O)(=O)([O-])C(F)(F)F.C(Cl)Cl.[Rh]1234([CH]5[C@@H]6C[CH]3=[CH]2[C@H](C[CH]1=5)C6)[P](c1ccccc1c1c([P]4(c2ccccc2)c2ccccc2)cccc1)(c1ccccc1)c1ccccc1.S(=O)(=O)([O-])C(F)(F)F.C(Cl)Cl
• Title of publication: Enantiomerically pure bicyclo[3.3.1]nona-2,6-diene as the sole source of enantioselectivity in BIPHEP-Rh asymmetric hydrogenation.
• Authors of publication: Punniyamurthy, Tharmalingam; Mayr, Monika; Dorofeev, Alexander S; Bataille, Carole J R; Gosiewska, Silvia; Nguyen, Bao; Cowley, Andrew R; Brown, John M
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2008
• Journal issue: 41
• Pages of publication: 5092 - 5094
• a: 14.1068 ± 0.0002 Å
• b: 14.0628 ± 0.0002 Å
• c: 21.3831 ± 0.0003 Å
• α: 90°
• β: 96.1711 ± 0.0009°
• γ: 90°
• Cell volume: 4217.42 ± 0.1 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Sample thermal history: The material was crystallised at ambient temperature. A suitable crystal was cooled rapidly to 150K for single-crystal X-ray diffraction analysis.
• Number of distinct elements: 8
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0684
• Residual factor for significantly intense reflections: 0.036
• Weighted residual factors for all reflections: 0.0676
• Weighted residual factors for significantly intense reflections: 0.0403
• Weighted residual factors for all reflections included in the refinement: 0.0403
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1079
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No