Information card for entry 1571213

Structure parameters

• Formula: C68 H20 F20 O4 S6
• Calculated formula: C68 H20 F20 O4 S6
• Title of publication: Open shell (4<i>n</i> + 2)π and closed shell 4<i>n</i>π planar core-modified decaphyrins.
• Authors of publication: Shukla, Pragati; Ambhore, Madan D.; Anand, Venkataramanarao G.
• Journal of publication: Chemical science
• Year of publication: 2024
• Journal volume: 15
• Journal issue: 16
• Pages of publication: 6022 - 6027
• a: 18.288 ± 0.004 Å
• b: 24.723 ± 0.005 Å
• c: 6.9501 ± 0.0015 Å
• α: 90°
• β: 92.813 ± 0.006°
• γ: 90°
• Cell volume: 3138.6 ± 1.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.1012
• Residual factor for significantly intense reflections: 0.0649
• Weighted residual factors for significantly intense reflections: 0.1527
• Weighted residual factors for all reflections included in the refinement: 0.1754
• Goodness-of-fit parameter for all reflections included in the refinement: 0.915
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No