Information card for entry 7152467

Structure parameters

• Common name: Compound X
• Formula: C82 H100 Cl12 N6 O6
• Calculated formula: C82 H100 Cl12 N6 O6
• SMILES: c1c2cc(cc1C(=O)Nc1c(cc(cc1C)C1(c3cc(c(NC(=O)c4cc(cc(c4)C(C)(C)C)C(=O)Nc4c(cc(C5(c6cc(c(NC2=O)c(C)c6)C)CCCCC5)cc4C)C)c(c3)C)C)CCCCC1)C)C(C)(C)C.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl.C(N(C(=O)C=C)C)CN(C(=O)C=C)C.C(Cl)(Cl)Cl.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: 13.087 ± 0.003 Å
• b: 13.192 ± 0.002 Å
• c: 14.62 ± 0.003 Å
• α: 103.23 ± 0.02°
• β: 107.21 ± 0.03°
• γ: 108.81 ± 0.02°
• Cell volume: 2130.5 ± 1 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0956
• Residual factor for significantly intense reflections: 0.0758
• Weighted residual factors for significantly intense reflections: 0.1974
• Weighted residual factors for all reflections included in the refinement: 0.216
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No