Information card for entry 1506553

Structure parameters

• Formula: C78 H81 B N2 O2 P2 Ru
• Calculated formula: C78 H81 B N2 O2 P2 Ru
• SMILES: [RuH]12([P](Oc3c(c4c(cc3)cccc4)c3c(O[P]1(c1cc(C)cc(C)c1)c1cc(C)cc(C)c1)ccc1ccccc31)(c1cc(C)cc(C)c1)c1cc(C)cc(C)c1)([NH2][C@H](c1ccccc1)[C@H]([NH2]2)c1ccccc1)[H][BH3].c1ccccc1.c1ccccc1
• Title of publication: Applications of ruthenium hydride borohydride complexes containing phosphinite and diamine ligands to asymmetric catalytic reactions.
• Authors of publication: Guo, Rongwei; Chen, Xuanhua; Elpelt, Christian; Song, Datong; Morris, Robert H.
• Journal of publication: Organic letters
• Year of publication: 2005
• Journal volume: 7
• Journal issue: 9
• Pages of publication: 1757 - 1759
• a: 11.791 ± 0.002 Å
• b: 17.038 ± 0.003 Å
• c: 17.969 ± 0.004 Å
• α: 90°
• β: 74.07 ± 0.03°
• γ: 90°
• Cell volume: 3471.3 ± 1.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.2171
• Residual factor for significantly intense reflections: 0.0703
• Weighted residual factors for significantly intense reflections: 0.1273
• Weighted residual factors for all reflections included in the refinement: 0.1752
• Goodness-of-fit parameter for all reflections included in the refinement: 0.94
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No