Information card for entry 7035495

Structure parameters

• Formula: C22 H34 B Ir N6 O2
• Calculated formula: C22 H34 B Ir N6 O2
• SMILES: [Ir]123(OC(=CC(=[O]1)C)C)([n]1n(c(cc1C)C)[BH](n1[n]2c(cc1C)C)n1[n]3c(cc1C)C)CC
• Title of publication: Synthesis of Ir(iii) complexes with Tp(Me2) and acac ligands and their reactivity with electrophiles.
• Authors of publication: Morales-Cerón, Judith P; Salazar-Pereda, Verónica; Mendoza-Espinosa, Daniel; Alvarado-Rodríguez, José G; Cruz-Borbolla, Julián; Andrade-López, Noemí; Vásquez-Pérez, José M
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 31
• Pages of publication: 13881 - 13889
• a: 10.656 ± 0.0009 Å
• b: 17.209 ± 0.0016 Å
• c: 14.1376 ± 0.0013 Å
• α: 90°
• β: 102.549 ± 0.002°
• γ: 90°
• Cell volume: 2530.6 ± 0.4 ų
• Cell temperature: 295 K
• Ambient diffraction temperature: 297.15 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: 0.0754
• Residual factor for significantly intense reflections: 0.0468
• Weighted residual factors for significantly intense reflections: 0.1104
• Weighted residual factors for all reflections included in the refinement: 0.1341
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No