Information card for entry 4309889

Structure parameters

• Formula: C28 H30 Br N2 O2 Rh
• Calculated formula: C28 H30 Br N2 O2 Rh
• SMILES: [Rh]12345(Oc6n(c7ccccc7)nc(C)c6C(=[O]1)Cc1ccccc1)(Br)[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: 7.6184 ± 0.001 Å
• b: 21.329 ± 0.004 Å
• c: 15.605 ± 0.003 Å
• α: 90°
• β: 101.784 ± 0.003°
• γ: 90°
• Cell volume: 2482.3 ± 0.7 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: 0.06
• Residual factor for significantly intense reflections: 0.038
• Weighted residual factors for all reflections: 0.047
• Weighted residual factors for all reflections included in the refinement: 0.043
• Goodness-of-fit parameter for all reflections: 1.1
• Goodness-of-fit parameter for all reflections included in the refinement: 1.154
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No