Information card for entry 7026846

Structure parameters

• Formula: C35 H41 B Cl2 N8 O P Rh S2
• Calculated formula: C35 H41 B Cl2 N8 O P Rh S2
• SMILES: [Rh]1([S]=C2N(N=C(N2CC)C)[BH](n2[n]1c(cc2C)C)N1N=C(N(C1=S)CC)C)([P](c1ccccc1)(c1ccccc1)c1ccccc1)C#[O].C(Cl)Cl
• Title of publication: Isomerism in rhodium(I) N,S-donor heteroscorpionates: ring substituent and ancillary ligand effects.
• Authors of publication: Blagg, Robin J.; Connelly, Neil G.; Haddow, Mairi F.; Hamilton, Alex; Lusi, Matteo; Orpen, A. Guy; Ridgway, Benjamin M.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2010
• Journal volume: 39
• Journal issue: 48
• Pages of publication: 11616 - 11627
• a: 10.5053 ± 0.0014 Å
• b: 12.4117 ± 0.0018 Å
• c: 16.077 ± 0.003 Å
• α: 80.982 ± 0.013°
• β: 74.946 ± 0.014°
• γ: 76.619 ± 0.009°
• Cell volume: 1958.9 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 9
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0556
• Residual factor for significantly intense reflections: 0.0412
• Weighted residual factors for significantly intense reflections: 0.0932
• Weighted residual factors for all reflections included in the refinement: 0.1122
• Goodness-of-fit parameter for all reflections included in the refinement: 1.106
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No