Information card for entry 4304156

Structure parameters

• Chemical name: (2,2'-Bipyridine)(5-methyltetrazolato-κN^2^) (η^5^-pentamethylcyclopentadienyl)iridium(III) Hexafluorophosphate
• Formula: C22 H26 F6 Ir N6 P
• Calculated formula: C22 H26 F6 Ir N6 P
• SMILES: [Ir]12345(n6nc(nn6)C)([n]6ccccc6c6[n]1cccc6)[c]1([c]2([c]3([c]4([c]51C)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: 8.8503 ± 0.0007 Å
• b: 28.408 ± 0.002 Å
• c: 9.8675 ± 0.0005 Å
• α: 90°
• β: 93.76 ± 0.002°
• γ: 90°
• Cell volume: 2475.5 ± 0.3 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.037
• Residual factor for significantly intense reflections: 0.0298
• Weighted residual factors for significantly intense reflections: 0.0646
• Weighted residual factors for all reflections included in the refinement: 0.0724
• Goodness-of-fit parameter for all reflections included in the refinement: 1.194
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No