Information card for entry 4307456

Structure parameters

• Formula: C17 H25 Cl2 Ir N4 O
• Calculated formula: C17 H25 Cl2 Ir N4 O
• SMILES: [Ir]12345(Cl)([n]6n(ccc6)Cn6[n]1ccc6)[c]1([c]5([c]4([c]3([c]21C)C)C)C)C.[Cl-].O
• 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: 7.542 ± 0.003 Å
• b: 8.536 ± 0.003 Å
• c: 15.912 ± 0.006 Å
• α: 102.563 ± 0.006°
• β: 99.46 ± 0.006°
• γ: 97.057 ± 0.006°
• Cell volume: 972.8 ± 0.6 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.053
• Residual factor for significantly intense reflections: 0.039
• Weighted residual factors for all reflections: 0.121
• Weighted residual factors for all reflections included in the refinement: 0.121
• Goodness-of-fit parameter for all reflections: 1.138
• Goodness-of-fit parameter for all reflections included in the refinement: 1.138
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No