Information card for entry 4304157

Structure parameters

• Chemical name: {[μ-5-Methyltetrazolato-κN^1^:κN^3^]}bis[(η^5^-pentamethylcyclopentadienyl) (2,2'-bipyridine)iridium(III)] Tris(hexafluorophosphate) Dihydrate
• Formula: C42 H53 F18 Ir2 N8 O2 P3
• Calculated formula: C42 H49 F18 Ir2 N8 O2 P3
• SMILES: [Ir]12345(n6n[n]([Ir]789%10%11([n]%12ccccc%12c%12[n]7cccc%12)[c]7([c]%11([c]%10([c]9([c]87C)C)C)C)C)nc6C)([n]6ccccc6c6[n]1cccc6)[c]1([c]5([c]4([c]3([c]21C)C)C)C)C.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].O.O
• 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: 12.978 ± 0.001 Å
• b: 21.3291 ± 0.0014 Å
• c: 20.4997 ± 0.0014 Å
• α: 90°
• β: 109.086 ± 0.002°
• γ: 90°
• Cell volume: 5362.6 ± 0.7 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 7
• 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: 0.0351
• Residual factor for significantly intense reflections: 0.0305
• Weighted residual factors for significantly intense reflections: 0.081
• Weighted residual factors for all reflections included in the refinement: 0.0833
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No