Information card for entry 1571215

Structure parameters

• Formula: C68 H20 Cl0 F20 S10
• Calculated formula: C68 H20 F20 S10
• 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: 12.453 ± 0.003 Å
• b: 21.757 ± 0.006 Å
• c: 23.66 ± 0.006 Å
• α: 66.193 ± 0.008°
• β: 79.426 ± 0.009°
• γ: 86.247 ± 0.008°
• Cell volume: 5765 ± 3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 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: 0.2459
• Residual factor for significantly intense reflections: 0.0893
• Weighted residual factors for significantly intense reflections: 0.2012
• Weighted residual factors for all reflections included in the refinement: 0.2642
• Goodness-of-fit parameter for all reflections included in the refinement: 0.943
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No