Information card for entry 4068642

Structure parameters

• Formula: C32 H40 I N2 O3 Rh S
• Calculated formula: C32 H40 I N2 O3 Rh S
• SMILES: [Rh]12345([c]6([c]4([c]3([c]2([c]16C)C)C)C)C)(I)[NH2][C@H]([C@H](c1ccccc1)N5S(=O)(=O)c1ccc(cc1)C)c1ccccc1.CO
• Title of publication: Reactivity, Structures, and NMR Spectroscopy of Half-Sandwich Pentamethylcyclopentadienyl Rhodium Amido Complexes Relevant to Transfer Hydrogenation
• Authors of publication: Blacker, A. John; Duckett, Simon B.; Grace, Jake; Perutz, Robin N.; Whitwood, Adrian C.
• Journal of publication: Organometallics
• Year of publication: 2009
• Journal volume: 28
• Journal issue: 5
• Pages of publication: 1435
• a: 8.4842 ± 0.0005 Å
• b: 9.1856 ± 0.0006 Å
• c: 20.6402 ± 0.0013 Å
• α: 90°
• β: 97.463 ± 0.001°
• γ: 90°
• Cell volume: 1594.92 ± 0.17 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 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: 0.0272
• Residual factor for significantly intense reflections: 0.0248
• Weighted residual factors for significantly intense reflections: 0.0585
• Weighted residual factors for all reflections included in the refinement: 0.0663
• Goodness-of-fit parameter for all reflections included in the refinement: 1.09
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No