Information card for entry 7101187

Structure parameters

• Formula: C35 H42 B Cl2 N9 O P Rh S3
• Calculated formula: C34 H40 B N9 O P Rh S3
• SMILES: [BH]1(N2C(N(C(C)=N2)CC)=[S][Rh](C#[O])([P](c2ccccc2)(c2ccccc2)c2ccccc2)[S]=C2N1N=C(C)N2CC)N1C(=S)N(C(C)=N1)CC
• Title of publication: The oxidative activation of a B-H bond: novel route to metallaboratrane complexes
• Authors of publication: Adams, C.J.; Blagg, R.J.; Charmant, J.P.H.; Connelly, N.G.; Haddow, M.F.; Orpen, A.G.
• Journal of publication: Chemical Communications
• Year of publication: 2006
• Journal issue: 22
• a: 13.122 ± 0.003 Å
• b: 13.342 ± 0.003 Å
• c: 13.744 ± 0.003 Å
• α: 76.38 ± 0.03°
• β: 79.99 ± 0.03°
• γ: 62.36 ± 0.03°
• Cell volume: 2065.9 ± 1 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: 0.0688
• Residual factor for significantly intense reflections: 0.0503
• Weighted residual factors for significantly intense reflections: 0.1148
• Weighted residual factors for all reflections included in the refinement: 0.1213
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No