Information card for entry 7015990

Structure parameters

• Formula: C28 H20 Ir N3 O2
• Calculated formula: C28 H20 Ir N3 O2
• SMILES: [Ir]123(OC(=O)c4[n]1cccc4)([n]1ccccc1c1ccccc21)[n]1c(c2c3cccc2)cccc1
• 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: 9.1602 ± 0.0009 Å
• b: 14.1871 ± 0.0009 Å
• c: 9.5929 ± 0.001 Å
• α: 90°
• β: 117.348 ± 0.013°
• γ: 90°
• Cell volume: 1107.3 ± 0.2 ų
• Cell temperature: 140 ± 2 K
• Ambient diffraction temperature: 140 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0348
• Residual factor for significantly intense reflections: 0.03
• Weighted residual factors for significantly intense reflections: 0.0728
• Weighted residual factors for all reflections included in the refinement: 0.0739
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No