Information card for entry 7023545

Structure parameters

• Formula: C49 H52 B Cl3 Ir N5
• Calculated formula: C49 H52 B Cl3 Ir N5
• SMILES: [Ir]12345(Cl)(=C6N(C=CN6Cc6[n]1nn(c6)Cc1ccccc1)C)[c]1([c]2([c]3([c]4([c]51C)C)C)C)C.[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.C(Cl)Cl
• 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: 13.1491 ± 0.0005 Å
• b: 13.3892 ± 0.0005 Å
• c: 13.8083 ± 0.0005 Å
• α: 67.185 ± 0.001°
• β: 87.363 ± 0.002°
• γ: 88.838 ± 0.002°
• Cell volume: 2238.45 ± 0.15 ų
• Cell temperature: 160 ± 2 K
• Ambient diffraction temperature: 160 ± 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: 0.0222
• Residual factor for significantly intense reflections: 0.0204
• Weighted residual factors for significantly intense reflections: 0.0518
• Weighted residual factors for all reflections included in the refinement: 0.0524
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No