Information card for entry 4302582

Structure parameters

• Formula: C76 H76 Cu N12 O12 S4
• Calculated formula: C76 H60 Cu N12 O12 S4
• SMILES: c12=C(c3ccc4=C(c5ccc6C(=c7ccc8C(=c(cc1)n2[Cu]([n]78)(n56)[n]34)c1ccc(cc1)S(=O)(=O)N(C)Cc1ccncc1)c1ccc(cc1)S(=O)(=O)N(C)Cc1ccncc1)c1ccc(S(=O)(=O)N(C)Cc2ccncc2)cc1)c1ccc(S(=O)(=O)N(C)Cc2ccncc2)cc1.CO.CO.CO.CO
• Title of publication: New Porphyrins Bearing Pyridyl Peripheral Groups Linked by Secondary or Tertiary Sulfonamide Groups: Synthesis and Structural Characterization
• Authors of publication: Janet Manono; Patricia A. Marzilli; Frank R. Fronczek; Luigi G. Marzilli
• Journal of publication: Inorganic Chemistry
• Year of publication: 2009
• Journal volume: 48
• Pages of publication: 5626 - 5635
• a: 13.53 ± 0.004 Å
• b: 12.967 ± 0.004 Å
• c: 21.02 ± 0.007 Å
• α: 90°
• β: 97.227 ± 0.014°
• γ: 90°
• Cell volume: 3659 ± 2 ų
• Cell temperature: 90 K
• Ambient diffraction temperature: 90 K
• Number of distinct elements: 6
• 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: 0.151
• Residual factor for significantly intense reflections: 0.096
• Weighted residual factors for significantly intense reflections: 0.243
• Weighted residual factors for all reflections included in the refinement: 0.28
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No