Information card for entry 7160143

Structure parameters

• Common name: Calixcorrole
• Chemical name: Pyrrolizinofluorene-Embedded Dithiacalixcorrole
• Formula: C57 H40 N2 O2 S3
• Calculated formula: C57 H40 N2 O2 S3
• Title of publication: Pyrrolizinofluorene-embedded dithiacalixcorrole(1.0.<i>1</i>.<i>1</i>)s.
• Authors of publication: Varak, Pooja; Ravikanth, Mangalampalli
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2024
• a: 11.9857 ± 0.0009 Å
• b: 13.2787 ± 0.0008 Å
• c: 13.8288 ± 0.001 Å
• α: 100.139 ± 0.005°
• β: 90.991 ± 0.006°
• γ: 94.836 ± 0.005°
• Cell volume: 2157.7 ± 0.3 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150.15 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1239
• Residual factor for significantly intense reflections: 0.0816
• Weighted residual factors for significantly intense reflections: 0.2117
• Weighted residual factors for all reflections included in the refinement: 0.2464
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No