Information card for entry 4304161

Structure parameters

• Chemical name: Bis[μ-8-quinolinethiolato-κ^2^S,N:κS]bis[(η^5^-pentamethylcyclopentadienyl) iridium(III)] Bis(hexafluorophosphate) Hemi(acetonitrile) Solvate
• Formula: C39 H43.5 F12 Ir2 N2.5 P2 S2
• Calculated formula: C39 H42 F12 Ir2 N2.5 P2 S2
• Title of publication: Structural Versatility of 5-Methyltetrazolato Complexes of (η5-Pentamethylcyclopentadienyl)iridium(III) Incorporating 2,2'-Bipyridine, N,N-Dimethyldithiocarbamate, or 2-Pyridinethiolate Ligands
• Authors of publication: Mai Kotera; Yusuke Sekioka; Takayoshi Suzuki
• Journal of publication: Inorganic Chemistry
• Year of publication: 2008
• Journal volume: 47
• Pages of publication: 3498 - 3508
• a: 14.2968 ± 0.0004 Å
• b: 12.9142 ± 0.0004 Å
• c: 23.2092 ± 0.0007 Å
• α: 90°
• β: 100.989 ± 0.001°
• γ: 90°
• Cell volume: 4206.6 ± 0.2 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.0288
• Residual factor for significantly intense reflections: 0.0236
• Weighted residual factors for significantly intense reflections: 0.048
• Weighted residual factors for all reflections included in the refinement: 0.0497
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No