Information card for entry 4068643

Structure parameters

• Formula: C31 H36 Br N2 O2 Rh S
• Calculated formula: C31 H36 Br N2 O2 Rh S
• SMILES: Br[Rh]12345([c]6([c]1([c]2([c]3([c]46C)C)C)C)C)[NH2][C@H]([C@H](c1ccccc1)N5S(=O)(=O)c1ccc(cc1)C)c1ccccc1
• 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: 8.3927 ± 0.0004 Å
• b: 16.1471 ± 0.0008 Å
• c: 21.6575 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2935 ± 0.3 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 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: 0.0547
• Residual factor for significantly intense reflections: 0.0428
• Weighted residual factors for significantly intense reflections: 0.1172
• Weighted residual factors for all reflections included in the refinement: 0.1207
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No