Information card for entry 7017387

Structure parameters

• Formula: C51 H45 Cl9 Ir N3
• Calculated formula: C51 H45 Cl9 Ir N3
• SMILES: c12ccc3CCc4cc5cc(c4)CCc4ccc6c([Ir]7([n]8c(ccc(c8)C)c8ccc(CC5)cc78)(c1c3)([n]1c2ccc(c1)C)[n]1c6ccc(c1)C)c4.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl
• Title of publication: Fraternal twin iridium hemicage chelates.
• Authors of publication: St-Pierre, Gabriel; Ladouceur, Sébastien; Fortin, Daniel; Zysman-Colman, Eli
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2011
• Journal volume: 40
• Journal issue: 44
• Pages of publication: 11726 - 11731
• a: 16.655 ± 0.009 Å
• b: 16.655 Å
• c: 29.156 ± 0.013 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 7004 ± 5 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 5
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.0892
• Residual factor for significantly intense reflections: 0.0678
• Weighted residual factors for significantly intense reflections: 0.1633
• Weighted residual factors for all reflections included in the refinement: 0.1729
• Goodness-of-fit parameter for all reflections included in the refinement: 0.994
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No