Information card for entry 4074850

Structure parameters

• Formula: C16 H24 B N4 Rh S2
• Calculated formula: C16 H24 B N4 Rh S2
• SMILES: [Rh]1234([S]=c5n([BH2]n6c(=[S]1)n(cc6)C)ccn5C)[CH]1=[CH]2CC[CH]3=[CH]4CC1
• Title of publication: A Less Carbocentric View of Agostic Interactions: The Complexes [Rh(η4-cod){H2A(mt)2}] (A = B, C+; mt = Methimazolyl)
• Authors of publication: Crossley, Ian R.; Hill, Anthony F.; Humphrey, Elizabeth R.; Smith, Matthew K.
• Journal of publication: Organometallics
• Year of publication: 2006
• Journal volume: 25
• Journal issue: 9
• Pages of publication: 2242
• a: 14.975 ± 0.005 Å
• b: 8.088 ± 0.005 Å
• c: 16.133 ± 0.005 Å
• α: 90 ± 0.005°
• β: 106.651 ± 0.005°
• γ: 90 ± 0.005°
• Cell volume: 1872.1 ± 1.4 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.0376
• Residual factor for significantly intense reflections: 0.027
• Weighted residual factors for significantly intense reflections: 0.064
• Weighted residual factors for all reflections included in the refinement: 0.0683
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No