Information card for entry 4110306

Structure parameters

• Formula: C82 H50 F30 N4 O11
• Calculated formula: C82 H48 F30 N4 O11
• SMILES: C(c1c2ccc3cccc4c3c2c(cc4)cc1)NC(=O)c1cc(C(=O)NCc2ccc3ccc4cccc5ccc2c3c45)ccc1.N1(C(=O)c2ccc3C(=O)N(C(=O)c4ccc(C1=O)c2c34)c1cccc(c1)C(F)(F)F)c1cccc(c1)C(F)(F)F.C(F)(F)(F)C(O)C(F)(F)F.C(F)(F)(F)C(O)C(F)(F)F.C(F)(F)(F)C(O)C(F)(F)F.C(F)(F)(F)C(O)C(F)(F)F.O
• Title of publication: Sterically Controlled Recognition of Macromolecular Sequence Information by Molecular Tweezers
• Authors of publication: Howard M. Colquhoun; Zhixue Zhu; Christine J. Cardin; Yu Gan; Michael G. B. Drew
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2007
• Journal volume: 129
• Pages of publication: 16163 - 16174
• a: 14.688 ± 0.017 Å
• b: 25.33 ± 0.03 Å
• c: 20.85 ± 0.02 Å
• α: 90°
• β: 101.701 ± 0.01°
• γ: 90°
• Cell volume: 7596 ± 15 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• 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: 0.1719
• Residual factor for significantly intense reflections: 0.139
• Weighted residual factors for significantly intense reflections: 0.3862
• Weighted residual factors for all reflections included in the refinement: 0.4211
• Goodness-of-fit parameter for all reflections included in the refinement: 1.607
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No