Information card for entry 4514433

Structure parameters

• Formula: C48 H34 Cl7 Ir N4 O4
• Calculated formula: C48 H34 Cl7 Ir N4 O4
• SMILES: [Ir]123([n]4c(cc(c5ccccc45)C(=O)OC)c4c3cccc4)([n]3c4c(ccc5ccc[n]1c45)ccc3)[n]1c(cc(c3ccccc13)C(=O)OC)c1c2cccc1.[Cl-].ClC(Cl)Cl.ClC(Cl)Cl
• Title of publication: Cyclometalated Ir-Zr Metal-Organic Frameworks as Recyclable Visible-Light Photocatalysts for Sulfide Oxidation into Sulfoxide in Water.
• Authors of publication: Wei, Lian-Qiang; Ye, Bao-Hui
• Journal of publication: ACS applied materials & interfaces
• Year of publication: 2019
• a: 12.3217 ± 0.0009 Å
• b: 13.7563 ± 0.0007 Å
• c: 16.7397 ± 0.0008 Å
• α: 111.04 ± 0.005°
• β: 95.372 ± 0.005°
• γ: 97.958 ± 0.005°
• Cell volume: 2591 ± 0.3 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 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: 0.0699
• Residual factor for significantly intense reflections: 0.0596
• Weighted residual factors for significantly intense reflections: 0.1564
• Weighted residual factors for all reflections included in the refinement: 0.1671
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No