Information card for entry 2214276

Structure parameters

• Chemical name: Dibromido(η^5^-pentamethylcyclopentadienyl)(5-\ phenyldibenzophosphole-κP)iridium(III) dichloromethane solvate
• Formula: C29 H30 Br2 Cl2 Ir P
• Calculated formula: C29 H30 Br2 Cl2 Ir P
• SMILES: [Ir]1234(Br)(Br)([P]5(c6ccccc6)c6ccccc6c6ccccc56)[c]5([c]1([c]2([c]3([c]45C)C)C)C)C.ClCCl
• Title of publication: Dibromido(η^5^-pentamethylcyclopentadienyl)(5-phenyldibenzophosphole-κ<i>P</i>)iridium(III) dichloromethane solvate
• Authors of publication: Mai Kotera; Takayoshi Suzuki
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 7
• Pages of publication: m1818 - m1818
• a: 11.0793 ± 0.0005 Å
• b: 23.3836 ± 0.001 Å
• c: 12.8133 ± 0.0005 Å
• α: 90°
• β: 117.746 ± 0.001°
• γ: 90°
• Cell volume: 2937.9 ± 0.2 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/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.0429
• Residual factor for significantly intense reflections: 0.0398
• Weighted residual factors for significantly intense reflections: 0.1233
• Weighted residual factors for all reflections included in the refinement: 0.1256
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes