Information card for entry 4073599

Structure parameters

• Formula: C19 H30 Cl Ir N2 O2
• Calculated formula: C19 H30 Cl Ir N2 O2
• SMILES: [Ir](=C1N(CCCCN1C1CCCCC1)C1CCCCC1)(Cl)(C#[O])C#[O]
• 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: 9.274 ± 0.005 Å
• b: 16.763 ± 0.005 Å
• c: 13.187 ± 0.005 Å
• α: 90 ± 0.005°
• β: 91.532 ± 0.005°
• γ: 90 ± 0.005°
• Cell volume: 2049.3 ± 1.5 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0242
• Residual factor for significantly intense reflections: 0.0228
• Weighted residual factors for significantly intense reflections: 0.0564
• Weighted residual factors for all reflections included in the refinement: 0.0571
• Goodness-of-fit parameter for all reflections included in the refinement: 1.09
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No