Information card for entry 4336600

Structure parameters

• Formula: C62 H110 Cl Ir N4
• Calculated formula: C62 H110 Cl Ir N4
• SMILES: [Ir]1(Cl)(=C2N(C=CN2C2CCCCCCCCCCC2)C2CCCCCCCCCCC2)(=C2N(C=CN2C2CCCCCCCCCCC2)C2CCCCCCCCCCC2)[CH]2=[CH]1CCCCCC2
• 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: 10.586 ± 0.002 Å
• b: 14.087 ± 0.003 Å
• c: 21.972 ± 0.005 Å
• α: 100.058 ± 0.007°
• β: 101.758 ± 0.008°
• γ: 96.621 ± 0.007°
• Cell volume: 3119.6 ± 1.1 ų
• Cell temperature: 93 K
• Ambient diffraction temperature: 93 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for significantly intense reflections: 0.0616
• Weighted residual factors for all reflections included in the refinement: 0.1729
• Goodness-of-fit parameter for all reflections included in the refinement: 1.107
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No