Information card for entry 7151531

Structure parameters

• Formula: C108 H86 Cl16 N6 O12
• Calculated formula: C84 H66 Cl12 N6 O12
• SMILES: c12c(c(c(Cc3c(c(c([nH]3)Cc3[nH]c(c(c3c3c(cccc3Cl)Cl)C(=O)OCC)Cc3c(c(c(Cc4c(c(c([nH]4)Cc4[nH]c(c(c4c4c(cccc4Cl)Cl)C(=O)OCC)C2)C(=O)OCC)c2c(cccc2Cl)Cl)[nH]3)C(=O)OCC)c2c(cccc2Cl)Cl)C(=O)OCC)c2c(cccc2Cl)Cl)[nH]1)C(=O)OCC)c1c(cccc1Cl)Cl
• 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: 18.487 ± 0.002 Å
• b: 15.093 ± 0.002 Å
• c: 19.312 ± 0.001 Å
• α: 90°
• β: 94.823 ± 0.007°
• γ: 90°
• Cell volume: 5369.4 ± 1 ų
• Cell temperature: 296.1 K
• Ambient diffraction temperature: 296 ± 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 all reflections: 0.148
• Residual factor for significantly intense reflections: 0.0622
• Weighted residual factors for significantly intense reflections: 0.1819
• Weighted residual factors for all reflections included in the refinement: 0.2006
• Goodness-of-fit parameter for all reflections included in the refinement: 0.82
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKa
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No