Information card for entry 7015992

Structure parameters

• Formula: C30 H21 Cl4 Ir N4 O2
• Calculated formula: C30 H21 Cl4 Ir N4 O2
• SMILES: [Ir]123(OC(=O)c4[n]1ccc(N(C)C)c4)([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: 9.9283 ± 0.0013 Å
• b: 11.5891 ± 0.001 Å
• c: 14.914 ± 0.003 Å
• α: 88.213 ± 0.01°
• β: 78.226 ± 0.013°
• γ: 64.844 ± 0.009°
• Cell volume: 1517.6 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0298
• Residual factor for significantly intense reflections: 0.0245
• Weighted residual factors for significantly intense reflections: 0.0508
• Weighted residual factors for all reflections included in the refinement: 0.0527
• Goodness-of-fit parameter for all reflections included in the refinement: 1.123
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No