Information card for entry 7151523

Structure parameters

• Formula: C60 H44 F20 N4 O10
• Calculated formula: C60 H44 F20 N4 O10
• SMILES: c12Cc3c(c(c(Cc4c(c(c([nH]4)Cc4c(c(c(Cc([nH]2)c(c1C(=O)OCC)c1c(F)c(F)c(F)c(c1F)F)[nH]4)C(=O)OCC)c1c(F)c(F)c(F)c(c1F)F)C(=O)OCC)c1c(F)c(F)c(F)c(F)c1F)[nH]3)C(=O)OCC)c1c(F)c(F)c(F)c(F)c1F.OCC.OCC
• Title of publication: Oligocyclization of 2-(hydroxymethyl)pyrroles with electron-withdrawing groups at β-positions: formation and structural elucidation of porphyrinogens and hexaphyrinogens
• Authors of publication: Uno, Hidemitsu; Inoue, Kentarou; Inoue, Takashi; Ono, Noboru
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2003
• Journal volume: 1
• Journal issue: 21
• Pages of publication: 3857 - 3865
• a: 8.728 ± 0.001 Å
• b: 11.841 ± 0.001 Å
• c: 14.929 ± 0.002 Å
• α: 71.632 ± 0.009°
• β: 80.69 ± 0.01°
• γ: 81.7 ± 0.01°
• Cell volume: 1437.8 ± 0.3 ų
• Cell temperature: 123.2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for significantly intense reflections: 0.0551
• Weighted residual factors for all reflections included in the refinement: 0.1264
• Goodness-of-fit parameter for all reflections included in the refinement: 1.403
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKa
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No