Information card for entry 7151527

Structure parameters

• Formula: C74 H28 F40 N4 O2
• Calculated formula: C74 H28 F40 N4 O2
• SMILES: c12Cc3c(c(c(Cc4c(c(c([nH]4)Cc4c(c(c(Cc([nH]2)c(c1c1c(F)c(F)c(F)c(F)c1F)c1c(c(F)c(F)c(F)c1F)F)[nH]4)c1c(c(c(c(c1F)F)F)F)F)c1c(c(c(c(c1F)F)F)F)F)c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F)[nH]3)c1c(c(c(c(c1F)F)F)F)F)c1c(c(c(c(c1F)F)F)F)F.OC(C)C.OC(C)C
• 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: 18.886 ± 0.002 Å
• b: 18.183 ± 0.002 Å
• c: 9.886 ± 0.002 Å
• α: 90°
• β: 90.428 ± 0.003°
• γ: 90°
• Cell volume: 3394.8 ± 0.9 ų
• Cell temperature: 173.2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for significantly intense reflections: 0.069
• Weighted residual factors for all reflections included in the refinement: 0.1418
• Goodness-of-fit parameter for all reflections included in the refinement: 1.209
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKa
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No