Information card for entry 4075185

Structure parameters

• Formula: C27 H30 Cl Ir N2
• Calculated formula: C27 H30 Cl Ir N2
• SMILES: [Ir]123(Cl)(=C4N5CCc6c([C@H]5[C@H]5N4CCc4c5cccc4)cccc6)[CH]4=[CH]1CC[CH]2=[CH]3CC4
• Title of publication: Chiral N-Heterocyclic Carbene Ligands Derived from 2,2‘-Bipiperidine and Partially Reduced Biisoquinoline: Rhodium and Iridium Complexes in Asymmetric Catalysis†
• Authors of publication: Herrmann, Wolfgang A.; Baskakov, Denys; Herdtweck, Eberhardt; Hoffmann, Stephan D.; Bunlaksananusorn, Tanasri; Rampf, Florian; Rodefeld, Lars
• Journal of publication: Organometallics
• Year of publication: 2006
• Journal volume: 25
• Journal issue: 10
• Pages of publication: 2449
• a: 7.8469 ± 0.0001 Å
• b: 14.3361 ± 0.0001 Å
• c: 19.9183 ± 0.0001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2240.69 ± 0.03 ų
• Cell temperature: 173 ± 1 K
• Ambient diffraction temperature: 173 ± 1 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0326
• Residual factor for significantly intense reflections: 0.0319
• Weighted residual factors for significantly intense reflections: 0.0646
• Weighted residual factors for all reflections included in the refinement: 0.0652
• Goodness-of-fit parameter for all reflections included in the refinement: 1.204
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No