Information card for entry 4101296

Structure parameters

• Formula: C161 H44 Cl3 F90 N14 O25
• Calculated formula: C161 H44 Cl3 F90 N14 O25
• SMILES: C(=O)(O)C(F)(F)F.c1(c(c(c(c(c1C1=C2C=CC(=C(c3c(c(c(c(c3F)F)F)F)F)C3C=CC(=C(c4c(c(c(c(c4F)F)F)F)F)C4=CC=C(C(c5c(c(c(c(c5F)F)F)F)F)=C5C=CC(C(c6c(c(c(c(c6F)F)F)F)F)=C6C=CC(=C(c7c(c(c(c(c7F)F)F)F)F)C7C=CC(=C8C=CC1=N8)[NH+]=7)N6)=[NH+]5)N4)[NH+]=3)N2)F)F)F)F)F.FC(F)(F)C(=O)[O-].FC(F)(F)C(=O)[O-].ClC(Cl)Cl.FC(F)(C(=O)O)F.FC(F)(F)C(=O)[O-].O.O.O
• Title of publication: Porphyrin synthesis in water provides new expanded porphyrins with direct bipyrrole linkages: isolation and characterization of two heptaphyrins.
• Authors of publication: Hiroto, Satoru; Shinokubo, Hiroshi; Osuka, Atsuhiro
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2006
• Journal volume: 128
• Journal issue: 20
• Pages of publication: 6568 - 6569
• a: 19.12 ± 0.004 Å
• b: 31.455 ± 0.007 Å
• c: 39.222 ± 0.006 Å
• α: 90°
• β: 113.439 ± 0.008°
• γ: 90°
• Cell volume: 21642 ± 7 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 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: 0.1289
• Residual factor for significantly intense reflections: 0.0863
• Weighted residual factors for significantly intense reflections: 0.2326
• Weighted residual factors for all reflections included in the refinement: 0.2565
• Goodness-of-fit parameter for all reflections included in the refinement: 0.996
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No