Information card for entry 4304158

Structure parameters

• Chemical name: (N,N-Dimethyldithiocarbamato)(5-methyltetrazolato-κN^1^) (η^5^-pentamethylcyclopentadienyl)iridium(III) 5-Methyltetrazole Solvate
• Formula: C17 H28 Ir N9 S2
• Calculated formula: C17 H28 Ir N9 S2
• SMILES: [Ir]12345(SC(=[S]1)N(C)C)(n1nnnc1C)[c]1([c]2([c]3([c]4([c]51C)C)C)C)C.[nH]1nnnc1C
• 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: 9.0705 ± 0.0006 Å
• b: 23.698 ± 0.0015 Å
• c: 10.9302 ± 0.0006 Å
• α: 90°
• β: 92.542 ± 0.002°
• γ: 90°
• Cell volume: 2347.2 ± 0.3 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 5
• 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: 0.0344
• Residual factor for significantly intense reflections: 0.0284
• Weighted residual factors for significantly intense reflections: 0.0741
• Weighted residual factors for all reflections included in the refinement: 0.0811
• Goodness-of-fit parameter for all reflections included in the refinement: 1.244
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No