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Information card for entry 7120759
Preview
Coordinates | 7120759.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C102 H116 Cl3 N11 O9 |
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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 Å3 |
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 |
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