Information card for entry 7705152

Structure parameters

• Formula: C31 H30 Cl2 Ir N7
• Calculated formula: C31 H30 Cl2 Ir N7
• SMILES: [Ir]123([n]4n(ccc4)c4ccccc24)([n]2n(ccc2)c2ccccc32)n2nc(cc2c2[n]1cccc2)C(C)(C)C.C(Cl)Cl
• Title of publication: Bis-cyclometallated Ir(III) complexes containing 2-(1<i>H</i>-pyrazol-3-yl)pyridine ligands; influence of substituents and cyclometallating ligands on response to changes in pH.
• Authors of publication: Abdolla, Noreldin S. Y.; Davies, David L.; Lowe, Mark P.; Singh, Kuldip
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2020
• Journal volume: 49
• Journal issue: 34
• Pages of publication: 12025 - 12036
• a: 17.859 ± 0.003 Å
• b: 16.147 ± 0.003 Å
• c: 21.284 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6137.7 ± 1.8 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0848
• Residual factor for significantly intense reflections: 0.0461
• Weighted residual factors for significantly intense reflections: 0.09
• Weighted residual factors for all reflections included in the refinement: 0.1005
• Goodness-of-fit parameter for all reflections included in the refinement: 0.946
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No