Information card for entry 7036482

Structure parameters

• Formula: C52 H37 Ir N8 O4
• Calculated formula: C52 H37 Ir N8 O4
• SMILES: c1c(C2=c3n4[Ir]56([n]7ccccc7)([n]7ccccc7)n7c(ccc7C(=c7[n]6c(cc7)c6n5c2cc6)c2ccc(cc2)C#N)C(c2cc(OC)c(OC)cc2OC)=c4cc3)ccc(c1)C#N.O
• Title of publication: NIR-emissive iridium(iii) corrole complexes as efficient singlet oxygen sensitizers.
• Authors of publication: Sinha, Woormileela; Ravotto, Luca; Ceroni, Paola; Kar, Sanjib
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 40
• Pages of publication: 17767 - 17773
• a: 9.7267 ± 0.0007 Å
• b: 21.9839 ± 0.0017 Å
• c: 20.4249 ± 0.0014 Å
• α: 90°
• β: 100.929 ± 0.004°
• γ: 90°
• Cell volume: 4288.3 ± 0.5 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0963
• Residual factor for significantly intense reflections: 0.0639
• Weighted residual factors for significantly intense reflections: 0.1737
• Weighted residual factors for all reflections included in the refinement: 0.1933
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No