Information card for entry 7152468

Structure parameters

• Common name: Compound X
• Formula: C88 H102 Cl6 N6 O6
• Calculated formula: C88 H102 Cl6 N6 O6
• SMILES: c1c2cc(C(C)(C)C)cc1C(=O)Nc1c(C)cc(C3(c4cc(c(NC(=O)c5cc(cc(c5)C(C)(C)C)C(=O)Nc5c(cc(C6(c7cc(c(NC2=O)c(c7)C)C)CCCCC6)cc5C)C)c(c4)C)C)CCCCC3)cc1C.C(Cl)(Cl)Cl.c1(ccccc1)C(=O)N(C)CCN(C(=O)c1ccccc1)C.C(Cl)(Cl)Cl
• Title of publication: Substituent effects on axle binding in amide pseudorotaxanes: comparison of NMR titration and ITC data with DFT calculations.
• Authors of publication: Kaufmann, Lena; Dzyuba, Egor V.; Malberg, Friedrich; Löw, Nora L; Groschke, Matthias; Brusilowskij, Boris; Huuskonen, Juhani; Rissanen, Kari; Kirchner, Barbara; Schalley, Christoph A.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2012
• Journal volume: 10
• Journal issue: 30
• Pages of publication: 5954 - 5964
• a: 25.976 ± 0.005 Å
• b: 19.61 ± 0.004 Å
• c: 19.93 ± 0.004 Å
• α: 90°
• β: 126.21 ± 0.03°
• γ: 90°
• Cell volume: 8191 ± 4 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1135
• Residual factor for significantly intense reflections: 0.0695
• Weighted residual factors for significantly intense reflections: 0.1553
• Weighted residual factors for all reflections included in the refinement: 0.1742
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No