Information card for entry 7023540

Structure parameters

• Formula: C46 H43 B N6 O2
• Calculated formula: C46 H43 B N6 O2
• SMILES: n1(c[n+](cc1)Cc1nnn(c1)Cc1ccc(cc1)N(=O)=O)c1c(cc(cc1C)C)C.[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: 20.119 ± 0.003 Å
• b: 9.3929 ± 0.0013 Å
• c: 21.433 ± 0.004 Å
• α: 90°
• β: 105.532 ± 0.006°
• γ: 90°
• Cell volume: 3902.4 ± 1.1 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.2315
• Residual factor for significantly intense reflections: 0.0661
• Weighted residual factors for significantly intense reflections: 0.1043
• Weighted residual factors for all reflections included in the refinement: 0.1571
• Goodness-of-fit parameter for all reflections included in the refinement: 0.948
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No