Information card for entry 7105010

Structure parameters

• Formula: C30 H33 N2 O4 Rh S2
• Calculated formula: C30 H33 N2 O4 Rh S2
• SMILES: [c]12([c]3([c]4([c]5([c]1(C)[Rh]12345N(c2c(cccc2)N1S(=O)(=O)c1ccc(cc1)C)S(=O)(=O)c1ccc(cc1)C)C)C)C)C
• Title of publication: Synthesis and structure of "16-electron" rhodium(III) catalysts fortransfer hydrogenation of a cyclic imine: mechanistic implications.
• Authors of publication: Blacker, A John; Clot, Eric; Duckett, Simon B; Eisenstein, Odile; Grace, Jake; Nova, Ainara; Perutz, Robin N; Taylor, David J; Whitwood, Adrian C
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2009
• Journal issue: 44
• Pages of publication: 6801 - 6803
• a: 8.664 ± 0.0008 Å
• b: 12.2229 ± 0.0011 Å
• c: 14.2366 ± 0.0013 Å
• α: 76.388 ± 0.002°
• β: 84.315 ± 0.002°
• γ: 75.726 ± 0.002°
• Cell volume: 1418.7 ± 0.2 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0419
• Residual factor for significantly intense reflections: 0.033
• Weighted residual factors for significantly intense reflections: 0.0824
• Weighted residual factors for all reflections included in the refinement: 0.0867
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No