Information card for entry 4302581

Structure parameters

• Formula: C76 H78 N12 O12 S4
• Calculated formula: C76 H62 N12 O12 S4
• SMILES: C1(=c2ccc(=C(c3nc(=C(c4ccc([nH]4)C(=c4ccc1n4)c1ccc(S(=O)(=O)N(C)Cc4ccncc4)cc1)c1ccc(S(=O)(=O)N(C)Cc4ccncc4)cc1)cc3)c1ccc(S(=O)(=O)N(C)Cc3ccncc3)cc1)[nH]2)c1ccc(S(=O)(=O)N(Cc2ccncc2)C)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: 13.879 ± 0.005 Å
• b: 12.776 ± 0.004 Å
• c: 21.131 ± 0.008 Å
• α: 90°
• β: 99.184 ± 0.015°
• γ: 90°
• Cell volume: 3699 ± 2 ų
• Cell temperature: 90 K
• Ambient diffraction temperature: 90 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: 0.166
• Residual factor for significantly intense reflections: 0.09
• Weighted residual factors for significantly intense reflections: 0.207
• Weighted residual factors for all reflections included in the refinement: 0.247
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No