Information card for entry 7155258

Structure parameters

• Formula: C25.33333 H25 N1.66667 O13
• Calculated formula: C25.3333 H25 N1.66667 O13
• SMILES: O1[C@H]2[C@H]3C(=C([C@H]3[C@@H]1C13C(=O)NC(=O)C23[C@@H]2O[C@H]1[C@H]1C(=C([C@@H]21)C(=O)OC)C(=O)OC)C(=O)OC)C(=O)OC.C(#N)C.O
• 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: 9.0952 ± 0.0002 Å
• b: 37.2652 ± 0.0006 Å
• c: 24.0116 ± 0.0005 Å
• α: 90°
• β: 107.621 ± 0.002°
• γ: 90°
• Cell volume: 7756.5 ± 0.3 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 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: 0.0753
• Residual factor for significantly intense reflections: 0.0569
• Weighted residual factors for significantly intense reflections: 0.1314
• Weighted residual factors for all reflections included in the refinement: 0.1424
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No