Information card for entry 7015996

Structure parameters

• Formula: C61 H54 F8 Ir2 N12
• Calculated formula: C61 H54 F8 Ir2 N12
• SMILES: [Ir]12([n]3ccc(N(C)C)cc3)([n]3ccc(N(C)C)cc3c3c(F)cc(F)cc13)([n]1c(c3c2cc(F)cc3F)cc(N(C)C)cc1)C#[N][Ir]12([n]3ccc(N(C)C)cc3c3c(F)cc(F)cc13)([n]1ccc(N(C)C)cc1c1c(F)cc(F)cc21)C#N
• Title of publication: Room-temperature combinatorial screening of cyclometallated iridium(iii) complexes for a step towards molecular control of colour purity.
• Authors of publication: Baranoff, Etienne; Jung, Il; Scopelliti, Rosario; Solari, Euro; Grätzel, Michael; Nazeeruddin, Md Khaja
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2011
• Journal volume: 40
• Journal issue: 26
• Pages of publication: 6860 - 6867
• a: 17.45 ± 0.002 Å
• b: 18.5594 ± 0.0019 Å
• c: 24.439 ± 0.004 Å
• α: 80.953 ± 0.01°
• β: 76.281 ± 0.012°
• γ: 68.024 ± 0.008°
• Cell volume: 7109.7 ± 1.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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 all reflections: 0.0584
• Residual factor for significantly intense reflections: 0.0395
• Weighted residual factors for significantly intense reflections: 0.0906
• Weighted residual factors for all reflections included in the refinement: 0.1
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No