Information card for entry 7112145

Structure parameters

• Formula: C64 H78 N6 O16
• Calculated formula: C64 H78 N6 O16
• SMILES: c12ccc(C(c3ccc([nH]3)[C@H](c3nc(ccc3)[C@@H](c3ccc(C(c4ccc([nH]4)[C@@H](c4nc(ccc4)[C@H]2C(C(=O)OCC)C(=O)OCC)C(C(=O)OCC)C(=O)OCC)(C)C)[nH]3)C(C(=O)OCC)C(=O)OCC)C(C(=O)OCC)C(=O)OCC)(C)C)[nH]1
• Title of publication: Unprecedented non-aromatic, conformationally locked dibenzohexaphyrin analogs carrying multiple meso-exocyclic double bonds
• Authors of publication: Dowoo Park; Na Young Choi; Seong-Jin Hong; Chang-Hee Lee
• Journal of publication: Chem.Commun.
• Year of publication: 2014
• Journal volume: 50
• Pages of publication: 3689
• a: 10.0275 ± 0.0009 Å
• b: 28.009 ± 0.003 Å
• c: 11.9161 ± 0.0011 Å
• α: 90°
• β: 110.138 ± 0.002°
• γ: 90°
• Cell volume: 3142.2 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.1321
• Residual factor for significantly intense reflections: 0.0645
• Weighted residual factors for significantly intense reflections: 0.1495
• Weighted residual factors for all reflections included in the refinement: 0.1781
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No