Information card for entry 4073336

Structure parameters

• Formula: C83 H100 F3 Ir N2 O5 P2 S
• Calculated formula: C83 H100 F3 Ir N2 O5 P2 S
• SMILES: C12=[P](c3c(cc(cc3C(C)(C)C)C(C)(C)C)C(C)(C)C)[Ir]34([P](=C2C(=C1c1ccccc1)c1ccccc1)c1c(cc(cc1C(C)(C)C)C(C)(C)C)C(C)(C)C)([n]1ccccc1c1ccccc31)[n]1ccccc1c1ccccc41.C(F)(F)(F)S(=O)(=O)[O-].O1CCCC1.O1CCCC1
• Title of publication: Cationic Iridium(III) Complexes Bearing Phosphaalkene and 2-Pyridylphenyl Ligands
• Authors of publication: Hayashi, Akito; Ishiyama, Takeshi; Okazaki, Masaaki; Ozawa, Fumiyuki
• Journal of publication: Organometallics
• Year of publication: 2007
• Journal volume: 26
• Journal issue: 15
• Pages of publication: 3708
• a: 14.266 ± 0.006 Å
• b: 24.292 ± 0.009 Å
• c: 21.352 ± 0.008 Å
• α: 90°
• β: 92.193 ± 0.003°
• γ: 90°
• Cell volume: 7394 ± 5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 8
• 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: 0.0907
• Residual factor for significantly intense reflections: 0.0604
• Weighted residual factors for significantly intense reflections: 0.1052
• Weighted residual factors for all reflections included in the refinement: 0.1164
• Goodness-of-fit parameter for all reflections included in the refinement: 1.112
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No