Information card for entry 7026840

Structure parameters

• Formula: C17 H24 B N8 O2 Rh S2
• Calculated formula: C17 H24 B N8 O2 Rh S2
• SMILES: [Rh]1([S]=C2N(N=C(N2CC)C)[BH](n2[n]1c(cc2C)C)N1N=C(N(C1=S)CC)C)(C#[O])C#[O]
• 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: 10.6356 ± 0.0005 Å
• b: 16.6124 ± 0.0007 Å
• c: 13.705 ± 0.0006 Å
• α: 90°
• β: 100.893 ± 0.001°
• γ: 90°
• Cell volume: 2377.81 ± 0.18 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0517
• Residual factor for significantly intense reflections: 0.0312
• Weighted residual factors for significantly intense reflections: 0.066
• Weighted residual factors for all reflections included in the refinement: 0.072
• Goodness-of-fit parameter for all reflections included in the refinement: 0.99
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No