Information card for entry 4101295

Structure parameters

• Formula: C61 H21 F26 N7 O5
• Calculated formula: C61 H21 F26 N7 O5
• SMILES: C12C=CC(C(=C3C=CC(=C(C4C=CC(=C(c5ccc(c6ccc(c7ccc(c8ccc(C=1c1c(c(c(c(c1F)F)F)F)F)[nH]8)[nH]7)[nH]6)[nH]5)c1c(c(c(c(c1F)F)F)F)F)[NH+]=4)c1c(c(c(c(c1F)F)F)F)F)N3)c1c(c(c(c(c1F)F)F)F)F)=[NH+]2.C(C(=O)[O-])(F)(F)F.C(C(=O)[O-])(F)(F)F.CO
• 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: 10.382 ± 0.0018 Å
• b: 18.552 ± 0.003 Å
• c: 28.499 ± 0.005 Å
• α: 90°
• β: 91.956 ± 0.003°
• γ: 90°
• Cell volume: 5485.9 ± 1.7 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 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: 0.1231
• Residual factor for significantly intense reflections: 0.0916
• Weighted residual factors for significantly intense reflections: 0.2382
• Weighted residual factors for all reflections included in the refinement: 0.2673
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No