Information card for entry 4073598

Structure parameters

• Formula: C25 H42 Cl Ir N2
• Calculated formula: C25 H42 Cl Ir N2
• SMILES: C1(N(C2CCCCC2)CCCCN1C1CCCCC1)=[Ir]123([CH]4=[CH]1CC[CH]2=[CH]3CC4)Cl
• 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: 13.0652 ± 0.0002 Å
• b: 11.0159 ± 0.0002 Å
• c: 16.9846 ± 0.0003 Å
• α: 90°
• β: 102.66 ± 0.001°
• γ: 90°
• Cell volume: 2385.08 ± 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0258
• Residual factor for significantly intense reflections: 0.0216
• Weighted residual factors for significantly intense reflections: 0.05
• Weighted residual factors for all reflections included in the refinement: 0.0516
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No