Information card for entry 4511015

Structure parameters

• Formula: C58 H83 N5 O13
• Calculated formula: C58 H83 N5 O13
• SMILES: CC(C)(C)c1cc2cc(c1)C(=O)NCCOc1ccc(OCCOCCOCCOCCOc3ccc(OCCNC2=O)cc3)cc1.CCCCCCNC(=O)c1c[n+](cc(c1)C(=O)NCCCCCC)C.[O-]C(=O)C
• Title of publication: Structural Study of Triazole and Amide Containing Anion-Templated Pseudorotaxanes
• Authors of publication: White, Nicholas G.; Serpell, Christopher J.; Beer, Paul D.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2014
• Journal volume: 14
• Journal issue: 7
• Pages of publication: 3472
• a: 11.086 ± 0.0009 Å
• b: 34.5934 ± 0.0019 Å
• c: 14.7651 ± 0.0012 Å
• α: 90°
• β: 91.329 ± 0.008°
• γ: 90°
• Cell volume: 5660.9 ± 0.7 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1137
• Residual factor for significantly intense reflections: 0.0889
• Weighted residual factors for all reflections: 0.206
• Weighted residual factors for significantly intense reflections: 0.1824
• Weighted residual factors for all reflections included in the refinement: 0.206
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0202
• Diffraction radiation wavelength: 0.6889 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No