Information card for entry 7023541

Structure parameters

• Formula: C58 H62 B Cl5 Ir N5
• Calculated formula: C58 H62 B Cl5 Ir N5
• SMILES: [Ir]12345(Cl)([c]6([c]2([c]1(C)[c]4([c]36C)C)C)C)[n]1nn(cc1CN1C=5N(C=C1)c1c(cc(cc1C)C)C)Cc1ccccc1.ClCCl.ClCCl.[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Cationic Rh and Ir complexes containing bidentate imidazolylidene-1,2,3-triazole donor ligands: synthesis and preliminary catalytic studies.
• Authors of publication: Vuong, Khuong Q.; Timerbulatova, Marina G.; Peterson, Matthew B.; Bhadbhade, Mohan; Messerle, Barbara A.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2013
• Journal volume: 42
• Journal issue: 39
• Pages of publication: 14298 - 14308
• a: 13.4189 ± 0.0007 Å
• b: 13.6633 ± 0.0007 Å
• c: 14.7206 ± 0.0008 Å
• α: 89.731 ± 0.002°
• β: 83.712 ± 0.002°
• γ: 85.488 ± 0.002°
• Cell volume: 2674.4 ± 0.2 ų
• Cell temperature: 155 ± 2 K
• Ambient diffraction temperature: 155 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0226
• Residual factor for significantly intense reflections: 0.0191
• Weighted residual factors for significantly intense reflections: 0.0472
• Weighted residual factors for all reflections included in the refinement: 0.0499
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No