Information card for entry 7120759

Structure parameters

• Formula: C102 H116 Cl3 N11 O9
• Calculated formula: C75 H40 N11 O9
• SMILES: c1(ccc2ccc3cccc4ccc1c2c34)CNC(=O)c1cc(cc(C(=O)Nc2cccc(n2)NC(=O)c2cc(cc(C(=O)Nc3cccc(n3)NC(=O)c3cc(cc(C(=O)NCc4ccc5ccc6cccc7ccc4c5c67)n3)OCCC)n2)OCCC)n1)OCCC
• Title of publication: Pyrene-functionalized Foldamer: Structural Impact and Recognition Properties supported by Donor-Acceptor Interactions
• Authors of publication: Aparicio, Fátima; Faour, Lara; Allain, Magali; Canevet, David; Salle, Marc
• Journal of publication: Chem. Commun.
• Year of publication: 2017
• a: 19.7171 ± 0.0008 Å
• b: 48.1436 ± 0.0019 Å
• c: 22.2536 ± 0.0006 Å
• α: 90°
• β: 110.35 ± 0.004°
• γ: 90°
• Cell volume: 19805.8 ± 1.3 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.1154
• Residual factor for significantly intense reflections: 0.0792
• Weighted residual factors for significantly intense reflections: 0.2173
• Weighted residual factors for all reflections included in the refinement: 0.2516
• Goodness-of-fit parameter for all reflections included in the refinement: 0.864
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No