Information card for entry 1564368

Structure parameters

• Chemical name: (4-Benzyl-1-methyl-1,2,4-triazol-5-ylidene)[(1,2,5,6-η)-cycloocta-1,5-diene](triphenylphosphane-κ<i>P</i>)iridium(I) tetrafluoridoborate
• Formula: C36 H38 B F4 Ir N3 P
• Calculated formula: C36 H38 B F4 Ir N3 P
• SMILES: [Ir]123([P](c4ccccc4)(c4ccccc4)c4ccccc4)(=C4N(N=CN4Cc4ccccc4)C)[CH]4=[CH]2CC[CH]1=[CH]3CC4.[B](F)(F)(F)[F-]
• Title of publication: (4-Benzyl-1-methyl-1,2,4-triazol-5-ylidene)[(1,2,5,6-η)-cycloocta-1,5-diene](triphenylphosphane-κ<i>P</i>)iridium(I) tetrafluoridoborate
• Authors of publication: Newman, Elliott B.; Astashkin, Andrei V.; Albert, Daniel R.; Rajaseelan, Edward
• Journal of publication: IUCrData
• Year of publication: 2021
• Journal volume: 6
• Journal issue: 8
• Pages of publication: x210836
• a: 10.7158 ± 0.0017 Å
• b: 13.075 ± 0.002 Å
• c: 13.2554 ± 0.0019 Å
• α: 77.68 ± 0.005°
• β: 78.11 ± 0.005°
• γ: 67.114 ± 0.006°
• Cell volume: 1655.9 ± 0.4 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0301
• Residual factor for significantly intense reflections: 0.0229
• Weighted residual factors for significantly intense reflections: 0.0488
• Weighted residual factors for all reflections included in the refinement: 0.0516
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes