Information card for entry 7155256

Structure parameters

• Formula: C20 H17 N O5
• Calculated formula: C20 H17 N O5
• SMILES: O1[C@H]2C34C(=O)N(C(=O)C4([C@@H]1C=C2)[C@@H]1O[C@H]3C=C1)Cc1ccc(OC)cc1
• Title of publication: Tetra-porphyrin molecular tweezers: two binding sites linked via a polycyclic scaffold and rotating phenyl diimide core.
• Authors of publication: Murphy, R. B.; Norman, R. E.; White, J. M.; Perkins, M. V.; Johnston, M. R.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2016
• Journal volume: 14
• Journal issue: 37
• Pages of publication: 8707 - 8720
• a: 7.4138 ± 0.0004 Å
• b: 22.8374 ± 0.001 Å
• c: 9.5317 ± 0.0005 Å
• α: 90°
• β: 97.793 ± 0.004°
• γ: 90°
• Cell volume: 1598.93 ± 0.14 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• 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: 0.0588
• Residual factor for significantly intense reflections: 0.0439
• Weighted residual factors for significantly intense reflections: 0.0971
• Weighted residual factors for all reflections included in the refinement: 0.1067
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No