Information card for entry 4511017

Structure parameters

• Formula: C53 H59 N9 O11
• Calculated formula: C53 H59 N9 O11
• SMILES: [nH]1nnc(c1)c1c[n+](cc(c1)c1cnn[nH]1)C.CC(C)(C)c1cc2cc(c1)C(=O)NCCOc1ccc(OCCOCCOCCOCCOc3ccc(OCCNC2=O)cc3)cc1.[O-]C(=O)c1ccccc1
• 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: 10.8836 ± 0.0007 Å
• b: 16.6797 ± 0.0016 Å
• c: 36.187 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6569.2 ± 0.9 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.1582
• Residual factor for significantly intense reflections: 0.1245
• Weighted residual factors for all reflections: 0.3545
• Weighted residual factors for significantly intense reflections: 0.3145
• Weighted residual factors for all reflections included in the refinement: 0.3545
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1233
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No