Information card for entry 4307460

Structure parameters

• Formula: C31 H46 Cl4 Ir2 N4
• Calculated formula: C31 H46 Cl4 Ir2 N4
• SMILES: C1n2c(cc([n]2[Ir]2345(Cl)([c]6([c]2([c]3(C)[c]5([c]46C)C)C)C)[n]2c(cc(n12)C)C)C)C.[Ir]1234([c]5([c]1([c]2(C)[c]4([c]35C)C)C)C)(Cl)(Cl)Cl
• 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: 9.6379 ± 0.0008 Å
• b: 14.1369 ± 0.0009 Å
• c: 14.047 ± 0.002 Å
• α: 90°
• β: 110.073 ± 0.008°
• γ: 90°
• Cell volume: 1797.6 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 11
• Hermann-Mauguin space group symbol: P 1 21/m 1
• Hall space group symbol: -P 2yb
• Residual factor for all reflections: 0.1024
• Residual factor for significantly intense reflections: 0.0843
• Weighted residual factors for significantly intense reflections: 0.21
• Weighted residual factors for all reflections included in the refinement: 0.2202
• Goodness-of-fit parameter for all reflections included in the refinement: 1.089
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No