Information card for entry 7004619

Structure parameters

• Common name: 6
• Formula: C29 H28 B Ir N6
• Calculated formula: C29 H28 B Ir N6
• SMILES: [CH]12=[CH]3CC[CH]4=[CH](CC1)[Ir]15234[n]2cccc3c2n(cc3)[B](n2c3c(ccc[n]13)cc2)(n1c2c(cccn2)cc1)[H]5
• Title of publication: Flexible scorpionates for transfer hydrogenation: the first example of their catalytic application
• Authors of publication: Tsoureas, Nikolaos; Owen, Gareth R.; Hamilton, Alex; Orpen, A. Guy
• Journal of publication: Dalton Transactions
• Year of publication: 2008
• Journal issue: 43
• Pages of publication: 6039 - 6044
• a: 12.0693 ± 0.0002 Å
• b: 15.4177 ± 0.0003 Å
• c: 13.2644 ± 0.0002 Å
• α: 90°
• β: 93.247 ± 0.001°
• γ: 90°
• Cell volume: 2464.29 ± 0.07 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.038
• Residual factor for significantly intense reflections: 0.0282
• Weighted residual factors for significantly intense reflections: 0.0745
• Weighted residual factors for all reflections included in the refinement: 0.0784
• Goodness-of-fit parameter for all reflections included in the refinement: 1.209
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No