Information card for entry 4304159

Structure parameters

• Chemical name: [μ-5-Methyltetrazolato-κN^1^:κN^4^]bis[(η^5^-pentamethylcyclopentadienyl) (N,N-dimethyldithiocarbamato)iridium(III)] Hexafluorophosphate
• Formula: C28 H45 F6 Ir2 N6 P S4
• Calculated formula: C28 H45 F6 Ir2 N6 P S4
• SMILES: [Ir]12345(SC(=[S]1)N(C)C)(n1nn[n]([Ir]6789%10(SC(=[S]6)N(C)C)[c]6([c]%10(C)[c]9([c]8([c]76C)C)C)C)c1C)[c]1([c]5([c]4([c]3([c]21C)C)C)C)C.[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: 9.0077 ± 0.001 Å
• b: 14.7648 ± 0.0014 Å
• c: 15.3777 ± 0.0014 Å
• α: 67.675 ± 0.002°
• β: 76.876 ± 0.002°
• γ: 87.743 ± 0.002°
• Cell volume: 1840 ± 0.3 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: 0.0475
• Residual factor for significantly intense reflections: 0.0346
• Weighted residual factors for significantly intense reflections: 0.1192
• Weighted residual factors for all reflections included in the refinement: 0.1705
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No