Information card for entry 7025223

Structure parameters

• Formula: C62 H47 F Ir N P2 Si
• Calculated formula: C62 H47 F Ir N P2 Si
• SMILES: [Ir]12([Si](c3ccccc3)(c3ccccc3)c3ccccc3)[P](c3cc(ccc3N2c2c([P]1(c1ccccc1)c1ccccc1)cc(C)cc2)C)(c1ccccc1)c1ccccc1.c1(ccccc1)F
• Title of publication: Synthesis and reactivity of rhodium and iridium alkene, alkyl and silyl complexes supported by a phenyl-substituted PNP pincer ligand.
• Authors of publication: Calimano, Elisa; Tilley, T. Don
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2010
• Journal volume: 39
• Journal issue: 39
• Pages of publication: 9250 - 9263
• a: 13.1135 ± 0.0008 Å
• b: 15.3247 ± 0.0009 Å
• c: 25.2279 ± 0.0016 Å
• α: 90°
• β: 98.463 ± 0.004°
• γ: 90°
• Cell volume: 5014.6 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• 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: 0.0562
• Residual factor for significantly intense reflections: 0.0382
• Weighted residual factors for significantly intense reflections: 0.0918
• Weighted residual factors for all reflections included in the refinement: 0.0987
• Goodness-of-fit parameter for all reflections included in the refinement: 1.192
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No