Information card for entry 4309883

Structure parameters

• Formula: C22 H26 Cl N2 O2 Rh
• Calculated formula: C22 H26 Cl N2 O2 Rh
• SMILES: [Rh]12345(Cl)([O]=C(c6c(nn(c7ccccc7)c6O1)C)C)[c]1([c]5([c]4([c]3([c]21C)C)C)C)C
• Title of publication: Syntheses, Structures, and Reactivity of New Pentamethylcyclopentadienyl-Rhodium(III) and -iridium(III) 4-Acyl-5-Pyrazolonate Complexes
• Authors of publication: Claudio Pettinari; Riccardo Pettinari; Mauro Fianchini; Fabio Marchetti; Brian W. Skelton; Allan H. White
• Journal of publication: Inorganic Chemistry
• Year of publication: 2005
• Journal volume: 44
• Pages of publication: 7933 - 7942
• a: 8.54 ± 0.001 Å
• b: 17.163 ± 0.003 Å
• c: 13.769 ± 0.002 Å
• α: 90°
• β: 97.287 ± 0.004°
• γ: 90°
• Cell volume: 2001.9 ± 0.5 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• 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: 0.064
• Residual factor for significantly intense reflections: 0.044
• Weighted residual factors for all reflections: 0.055
• Weighted residual factors for all reflections included in the refinement: 0.05
• Goodness-of-fit parameter for all reflections: 1.073
• Goodness-of-fit parameter for all reflections included in the refinement: 1.112
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No