Information card for entry 7155257

Structure parameters

• Formula: C12 H9 N O4
• Calculated formula: C12 H9 N O4
• SMILES: [C@@H]12C=C[C@@H](O1)C13C(=O)NC(=O)C23[C@H]2C=C[C@@H]1O2
• 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: 13.5746 ± 0.0016 Å
• b: 6.6256 ± 0.0004 Å
• c: 13.5089 ± 0.0016 Å
• α: 90°
• β: 123.176 ± 0.017°
• γ: 90°
• Cell volume: 1016.9 ± 0.3 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0593
• Residual factor for significantly intense reflections: 0.0445
• Weighted residual factors for significantly intense reflections: 0.1119
• Weighted residual factors for all reflections included in the refinement: 0.1272
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No