Information card for entry 4074852

Structure parameters

• Formula: C17 H24 F6 N4 P Rh S2
• Calculated formula: C17 H24 F6 N4 P Rh S2
• SMILES: [Rh]1234([CH]5CC[CH]1=[CH]2CC[CH]3=5)[S]=c1n(Cn2c(=[S]4)n(cc2)C)ccn1C.[P](F)(F)(F)(F)(F)[F-]
• 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: 10.188 ± 0.005 Å
• b: 10.712 ± 0.005 Å
• c: 11.05 ± 0.005 Å
• α: 87.467 ± 0.005°
• β: 87.69 ± 0.005°
• γ: 67.582 ± 0.005°
• Cell volume: 1113.3 ± 0.9 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0592
• Residual factor for significantly intense reflections: 0.0381
• Weighted residual factors for significantly intense reflections: 0.0879
• Weighted residual factors for all reflections included in the refinement: 0.0986
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No