Information card for entry 2013028

Structure parameters

• Common name: (S)-Ru(η^5^-C~5~H~5){(+)EPHOS}Cl
• Chemical name: chloro(η^5^-cyclopentadienyl)-(+)-{(2S,3R)-2-[(diphenylphosphino)methylamino]- 3-phenylpropyl diphenylphosphinite-κ^2^P,P'}ruthenium(II)
• Formula: C39 H38 Cl N O P2 Ru
• Calculated formula: C39 H38 Cl N O P2 Ru
• SMILES: [Ru]1([cH]23)([cH]24)([cH]32)([cH]23)([cH]34)(Cl)[P](N([C@H]([C@H](O[P]1(c1ccccc1)c1ccccc1)c1ccccc1)C)C)(c1ccccc1)c1ccccc1
• Title of publication: A new optically pure half-sandwich Cp‒Ru diphosphine complex with a chiral metal centre, (<i>S</i>)-Ru(η^5^-C~5~H~5~)(EPHOS)Cl {EPHOS is (+)-(1<i>R</i>,2<i>S</i>)-2-[(diphenylphosphino)methylamino]-1-phenylpropyl diphenylphosphinite}
• Authors of publication: Haquette, Pierre; Lebideau, Franck; Dagorne, Samuel; Marrot, Jérôme; Jaouen, Gérard
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 11
• Pages of publication: m551 - m552
• a: 13.2734 ± 0.0001 Å
• b: 14.3376 ± 0.0001 Å
• c: 18.664 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3551.92 ± 0.05 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 7
• 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: 0.073
• Residual factor for significantly intense reflections: 0.038
• Weighted residual factors for significantly intense reflections: 0.067
• Weighted residual factors for all reflections included in the refinement: 0.078
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes