Information card for entry 4309887

Structure parameters

• Formula: C28 H30 Cl Ir N2 O2
• Calculated formula: C28 H30 Cl Ir N2 O2
• SMILES: [Ir]12345(Cl)([O]=C(c6c(nn(c7ccccc7)c6O1)C)Cc1ccccc1)[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: 7.5905 ± 0.0007 Å
• b: 21.337 ± 0.002 Å
• c: 15.56 ± 0.002 Å
• α: 90°
• β: 101.893 ± 0.002°
• γ: 90°
• Cell volume: 2466 ± 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.058
• Residual factor for significantly intense reflections: 0.037
• Weighted residual factors for all reflections: 0.052
• Weighted residual factors for all reflections included in the refinement: 0.049
• Goodness-of-fit parameter for all reflections: 1.068
• Goodness-of-fit parameter for all reflections included in the refinement: 1.132
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No