Information card for entry 7023539

Structure parameters

• Formula: C54 H56 B N6 Rh
• Calculated formula: C54 H56 B N6 Rh
• SMILES: c1(ccccc1)[B-](c1ccccc1)(c1ccccc1)c1ccccc1.[Rh]1234(=C5N(C=CN5Cc5[n]1nn(c5)Cc1ccc(cc1)N)c1c(cc(cc1C)C)C)[CH]1=[CH]2CC[CH]3=[CH]4CC1
• 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: 11.054 ± 0.0004 Å
• b: 15.1556 ± 0.0006 Å
• c: 15.202 ± 0.0006 Å
• α: 112.774 ± 0.002°
• β: 102.466 ± 0.002°
• γ: 90.891 ± 0.002°
• Cell volume: 2278.94 ± 0.16 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0535
• Residual factor for significantly intense reflections: 0.0361
• Weighted residual factors for significantly intense reflections: 0.0815
• Weighted residual factors for all reflections included in the refinement: 0.0899
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No