Information card for entry 4336597

Structure parameters

• Formula: C30 H54 Cl Ir N4
• Calculated formula: C30 H54 Cl Ir N4
• SMILES: [Ir]1(Cl)(=C2N(C(=C(N2C(C)C)C)C)C(C)C)([CH]2=[CH]1CCCCCC2)=C1N(C(=C(N1C(C)C)C)C)C(C)C
• Title of publication: Synthesis and Reactivity of New Bis(N-heterocyclic carbene) Iridium(I) Complexes
• Authors of publication: David J. Nelson; Byron J. Truscott; Alexandra M. Z. Slawin; Steven P. Nolan
• Journal of publication: Inorganic Chemistry
• Year of publication: 2013
• Journal volume: 52
• Pages of publication: 12674 - 12681
• a: 28.701 ± 0.005 Å
• b: 27.81 ± 0.005 Å
• c: 13.601 ± 0.003 Å
• α: 90°
• β: 94.994 ± 0.004°
• γ: 90°
• Cell volume: 10815 ± 4 ų
• Cell temperature: 93 K
• Ambient diffraction temperature: 93 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 significantly intense reflections: 0.0962
• Weighted residual factors for all reflections included in the refinement: 0.2364
• Goodness-of-fit parameter for all reflections included in the refinement: 1.13
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No