Information card for entry 7015993

Structure parameters

• Formula: C33 H20 Cl4 Ir N3 O3
• Calculated formula: C33 H20 Cl4 Ir N3 O3
• SMILES: [Ir]123(OC(=O)c4[n]1c1c(c(OC)c4)cccc1)([n]1ccccc1c1c(Cl)cc(Cl)cc21)[n]1c(c2c3cc(Cl)cc2Cl)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: 10.9629 ± 0.0003 Å
• b: 11.1318 ± 0.0003 Å
• c: 12.1713 ± 0.0003 Å
• α: 90.525 ± 0.002°
• β: 91.673 ± 0.002°
• γ: 102.779 ± 0.002°
• Cell volume: 1447.75 ± 0.07 ų
• Cell temperature: 140 ± 2 K
• Ambient diffraction temperature: 140 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0203
• Residual factor for significantly intense reflections: 0.0186
• Weighted residual factors for significantly intense reflections: 0.0472
• Weighted residual factors for all reflections included in the refinement: 0.0477
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No