Information card for entry 4304162

Structure parameters

• Chemical name: [μ-5-Methyltetrazolato-κN^2^:κN^3^]bis[μ-2-pyridinethiolato-κS:κS] bis[(η^5^-pentamethylcyclopentadienyl)iridium(III)] Hexafluorophosphate
• Formula: C32 H41 F6 Ir2 N6 P S2
• Calculated formula: C32 H41 F6 Ir2 N6 P S2
• SMILES: [Ir]123456([S](c7ncccc7)[Ir]789%10([S]1c1ccccn1)([n]1n2nc(n1)C)[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-]
• 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: 11.1094 ± 0.0011 Å
• b: 11.9138 ± 0.0011 Å
• c: 14.9292 ± 0.0015 Å
• α: 84.212 ± 0.003°
• β: 72.713 ± 0.002°
• γ: 81.066 ± 0.003°
• Cell volume: 1860.7 ± 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: 0.0708
• Residual factor for significantly intense reflections: 0.0422
• Weighted residual factors for significantly intense reflections: 0.0826
• Weighted residual factors for all reflections included in the refinement: 0.1281
• Goodness-of-fit parameter for all reflections included in the refinement: 1.235
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No