Information card for entry 4304160

Structure parameters

• Chemical name: Bis[μ-2-pyridinethiolato-κ^2^S,N:κS]bis[(η^5^-pentamethylcyclopentadienyl) iridium(III)] Bis(hexafluorophosphate)
• Formula: C30 H38 F12 Ir2 N2 P2 S2
• Calculated formula: C30 H38 F12 Ir2 N2 P2 S2
• SMILES: [Ir]123456([S](c7[n]2cccc7)[Ir]2789%10([S]1c1[n]2cccc1)[c]1([c]%10([c]9([c]8([c]71C)C)C)C)C)[c]1([c]3([c]4([c]5([c]61C)C)C)C)C.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-]
• 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: 11.2017 ± 0.0007 Å
• b: 13.827 ± 0.0008 Å
• c: 14.2626 ± 0.0007 Å
• α: 92.211 ± 0.002°
• β: 112.059 ± 0.002°
• γ: 112.396 ± 0.002°
• Cell volume: 1849.91 ± 0.19 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0245
• Residual factor for significantly intense reflections: 0.0216
• Weighted residual factors for significantly intense reflections: 0.0588
• Weighted residual factors for all reflections included in the refinement: 0.0665
• Goodness-of-fit parameter for all reflections included in the refinement: 1.164
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No