Information card for entry 7023544

Structure parameters

• Formula: C47 H48 B Cl N5 Rh
• Calculated formula: C47 H48 B Cl N5 Rh
• SMILES: [Rh]12345(Cl)(=C6N(C=CN6Cc6[n]1nn(c6)c1ccccc1)C)[c]1([c]2([c]3([c]4([c]51C)C)C)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: 12.3833 ± 0.0009 Å
• b: 24.7571 ± 0.0017 Å
• c: 13.1128 ± 0.0009 Å
• α: 90°
• β: 92.98 ± 0.002°
• γ: 90°
• Cell volume: 4014.6 ± 0.5 ų
• Cell temperature: 160 ± 2 K
• Ambient diffraction temperature: 160 ± 2 K
• Number of distinct elements: 6
• 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: 0.0353
• Residual factor for significantly intense reflections: 0.0273
• Weighted residual factors for significantly intense reflections: 0.0686
• Weighted residual factors for all reflections included in the refinement: 0.0716
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No