Information card for entry 2023139

Structure parameters

• Chemical name: (5,10,15,20-tetrakis(1-benzylpyridin-1-ium-4-yl)-21<i>H</i>,23<i>H</i>-porphyrin)calcium(II) tetrakis(trifluoromethanesulfonate) tetrahydrate
• Formula: C72 H61.81 Ca0.1 F12 N8 O16 S4
• Calculated formula: C72 H61.808 Ca0.096 F12 N8 O16 S4
• Title of publication: Trifluoromethanesulfonate salt of 5,10,15,20-tetrakis(1-benzylpyridin-1-ium-4-yl)-21H,23H-porphyrin and its CaII complex
• Authors of publication: Salomón-Flores, María K.; Valdes-García, Josue; Martínez-Otero, Diego; Dorazco-González, Alejandro
• Journal of publication: Acta Crystallographica Section E Crystallographic Communications
• Year of publication: 2024
• Journal volume: 80
• Journal issue: 6
• a: 10.4506 ± 0.0004 Å
• b: 15.6166 ± 0.0006 Å
• c: 22.3537 ± 0.0009 Å
• α: 90°
• β: 90.417 ± 0.002°
• γ: 90°
• Cell volume: 3648.1 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• 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: 0.0464
• Residual factor for significantly intense reflections: 0.0425
• Weighted residual factors for significantly intense reflections: 0.1212
• Weighted residual factors for all reflections included in the refinement: 0.1258
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No