Information card for entry 4073600

Structure parameters

• Formula: C28.75 H47.75 Br Ir N2 O2
• Calculated formula: C28 H46 Br Ir N2 O2
• SMILES: [Ir]123(Br)(=C4N(C[C@@H]5OC(O[C@H]5CN4C4CCCCC4)(C)C)C4CCCCC4)[CH]4=[CH]1CC[CH]2=[CH]3CC4
• Title of publication: First Examples of Diazepanylidene Carbenes and Their Late-Transition-Metal Complexes
• Authors of publication: Iglesias, Manuel; Beetstra, Dirk J.; Stasch, Andreas; Horton, Peter N.; Hursthouse, Michael B.; Coles, Simon J.; Cavell, Kingsley J.; Dervisi, Athanasia; Fallis, Ian A.
• Journal of publication: Organometallics
• Year of publication: 2007
• Journal volume: 26
• Journal issue: 19
• Pages of publication: 4800
• a: 20.584 ± 0.004 Å
• b: 12.814 ± 0.003 Å
• c: 27.659 ± 0.006 Å
• α: 90°
• β: 109.39 ± 0.03°
• γ: 90°
• Cell volume: 6882 ± 3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0705
• Residual factor for significantly intense reflections: 0.0563
• Weighted residual factors for significantly intense reflections: 0.1389
• Weighted residual factors for all reflections included in the refinement: 0.1466
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No