Information card for entry 2017296

Structure parameters

• Chemical name: 5,10,15,20-tetra-4-pyridylporphyrin 1.514-hydrate
• Formula: C40 H29.028 N8 O1.514
• Calculated formula: C40 H29.028 N8 O1.514
• Title of publication: Unsolvated 5,10,15,20-tetra-4-pyridylporphyrin, its sesquihydrate and its 2-chlorophenol disolvate: conformational versatility of the ligand
• Authors of publication: Lipstman, Sophia; Goldberg, Israel
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 9
• Pages of publication: o447 - o452
• a: 15.2155 ± 0.0004 Å
• b: 15.2155 ± 0.0004 Å
• c: 13.5388 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3134.39 ± 0.18 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 4
• Space group number: 122
• Hermann-Mauguin space group symbol: I -4 2 d
• Hall space group symbol: I -4 2bw
• Residual factor for all reflections: 0.0858
• Residual factor for significantly intense reflections: 0.0513
• Weighted residual factors for significantly intense reflections: 0.1044
• Weighted residual factors for all reflections included in the refinement: 0.1151
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes