Information card for entry 7117845

Structure parameters

• Formula: C60 H48 Cl Ir N6 O
• Calculated formula: C60 H46 Cl Ir N6 O
• Title of publication: Molecular tectonics: heterometallic (Ir,Cu) grid-type coordination networks based on cyclometallated Ir(III) chiral metallatectons
• Authors of publication: Chaojie Xu; Aurelie Guenet; Nathalie Kyritsakas; Jean-Marc Planeix; Mir Wais Hosseini
• Journal of publication: Chem.Commun.
• Year of publication: 2015
• Journal volume: 51
• Pages of publication: 14785
• a: 32.7712 ± 0.0007 Å
• b: 12.3271 ± 0.0004 Å
• c: 13.9638 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5641 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 18
• Hermann-Mauguin space group symbol: P 21 21 2
• Hall space group symbol: P 2 2ab
• Residual factor for all reflections: 0.0427
• Residual factor for significantly intense reflections: 0.0337
• Weighted residual factors for significantly intense reflections: 0.0659
• Weighted residual factors for all reflections included in the refinement: 0.0685
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No