Information card for entry 4074853

Structure parameters

• Formula: C12 H13 Cl3 F6 N4 O2 P Rh S2
• Calculated formula: C12 H13 Cl3 F6 N4 O2 P Rh S2
• SMILES: [Rh]1(C#[O])(C#[O])[S]=c2n(Cn3c(=[S]1)n(cc3)C)ccn2C.ClC(Cl)Cl.[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: 12.988 ± 0.003 Å
• b: 11.315 ± 0.002 Å
• c: 15.295 ± 0.003 Å
• α: 90°
• β: 96.59 ± 0.03°
• γ: 90°
• Cell volume: 2232.9 ± 0.8 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 9
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0612
• Residual factor for significantly intense reflections: 0.0365
• Weighted residual factors for significantly intense reflections: 0.0845
• Weighted residual factors for all reflections included in the refinement: 0.0971
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No