Information card for entry 7155259

Structure parameters

• Formula: C34 H32 N2 O10 S2
• Calculated formula: C34 H32 N2 O10 S2
• SMILES: [C@@H]12O[C@@H](C34[C@@H]5C=C[C@H](C13C(=O)N(C4=O)c1ccc(N3C(=O)C46[C@H]7C=C[C@@H](C4([C@H]4C=C[C@@H]6O4)C3=O)O7)cc1)O5)C=C2.O=S(C)C.O=S(C)C
• 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: 7.6974 ± 0.0005 Å
• b: 9.8515 ± 0.0007 Å
• c: 10.6292 ± 0.0009 Å
• α: 91.428 ± 0.007°
• β: 93.661 ± 0.007°
• γ: 96.076 ± 0.006°
• Cell volume: 799.45 ± 0.1 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.07
• Residual factor for significantly intense reflections: 0.0552
• Weighted residual factors for significantly intense reflections: 0.1413
• Weighted residual factors for all reflections included in the refinement: 0.1515
• Goodness-of-fit parameter for all reflections included in the refinement: 0.963
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No