Information card for entry 4307461

Structure parameters

• Formula: C20 H27 Cl F3 Ir N4 O3 S
• Calculated formula: C20 H27 Cl F3 Ir N4 O3 S
• SMILES: [Ir]12345(Cl)([n]6n(ccc6)C(n6[n]1ccc6)(C)C)[c]1([c]5([c]4([c]3([c]21C)C)C)C)C.S(=O)(=O)([O-])C(F)(F)F
• Title of publication: Synthesis, Reactivity, Spectroscopic Characterization, X-ray Structures, PGSE, and NOE NMR Studies of (η5-C5Me5)-Rhodium and -Iridium Derivatives Containing Bis(pyrazolyl)alkane Ligands
• Authors of publication: Claudio Pettinari; Riccardo Pettinari; Fabio Marchetti; Alceo Macchioni; Daniele Zuccaccia; Brian W. Skelton; Allan H. White
• Journal of publication: Inorganic Chemistry
• Year of publication: 2007
• Journal volume: 46
• Pages of publication: 896 - 906
• a: 22.569 ± 0.005 Å
• b: 8.57 ± 0.002 Å
• c: 23.91 ± 0.005 Å
• α: 90°
• β: 91.232 ± 0.004°
• γ: 90°
• Cell volume: 4623.5 ± 1.8 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 8
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.06
• Residual factor for significantly intense reflections: 0.06
• Weighted residual factors for all reflections: 0.093
• Weighted residual factors for all reflections included in the refinement: 0.093
• Goodness-of-fit parameter for all reflections: 1.142
• Goodness-of-fit parameter for all reflections included in the refinement: 1.142
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No