Information card for entry 1502438

Structure parameters

• Formula: C80 H94 Cl9 N7 O7
• Calculated formula: C80 H94 Cl9 N7 O7
• SMILES: ClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl.O=C1Nc2c(cc(cc2C)C2(CCCCC2)c2cc(c(NC(=O)c3cc(cc(c3)C(=O)Nc3c(cc(cc3C)C3(CCCCC3)c3cc(c(NC(=O)c4cccc1n4)c(c3)C)C)C)C(C)(C)C)c(c2)C)C)C.O=C1N(CC#C)CC(=O)N(CC#C)C1.O(CC)CC
• Title of publication: CH···O hydrogen bonds in "clicked" diketopiperazine-based amide rotaxanes.
• Authors of publication: Dzyuba, Egor V.; Kaufmann, Lena; Löw, Nora L; Meyer, Annika K.; Winkler, Henrik D. F.; Rissanen, Kari; Schalley, Christoph A.
• Journal of publication: Organic letters
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 18
• Pages of publication: 4838 - 4841
• a: 12.3795 ± 0.0008 Å
• b: 16.3654 ± 0.001 Å
• c: 21.5944 ± 0.0014 Å
• α: 91.21 ± 0.003°
• β: 94.228 ± 0.003°
• γ: 112.025 ± 0.003°
• Cell volume: 4039 ± 0.5 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 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: 0.2584
• Residual factor for significantly intense reflections: 0.1375
• Weighted residual factors for significantly intense reflections: 0.339
• Weighted residual factors for all reflections included in the refinement: 0.3956
• Goodness-of-fit parameter for all reflections included in the refinement: 1.089
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No