Information card for entry 7152604

Structure parameters

• Formula: C51.5 H74.5 Cl5.5 N4 O7
• Calculated formula: C51.5 H74.5 Cl5.5 N4 O7
• SMILES: CC(C)(C)c1cc2cc(c1)C(=O)NCc1ccc(OCCOCCOCCOCCOc3ccc(CNC2=O)cc3)cc1.CCCCCCn1cc[n+](c1C)CCCCCC.[Cl-].ClC(Cl)Cl.ClC(Cl)Cl
• Title of publication: Investigating the effect of macrocycle size in anion templated imidazolium-based interpenetrated and interlocked assemblies.
• Authors of publication: Spence, Graeme T.; White, Nicholas G.; Beer, Paul D.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2012
• Journal volume: 10
• Journal issue: 36
• Pages of publication: 7282 - 7291
• a: 9.0382 ± 0.0004 Å
• b: 16.6844 ± 0.0006 Å
• c: 19.2103 ± 0.0012 Å
• α: 79.817 ± 0.004°
• β: 77.978 ± 0.004°
• γ: 89.217 ± 0.003°
• Cell volume: 2787.9 ± 0.2 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 5
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.121
• Residual factor for significantly intense reflections: 0.1155
• Weighted residual factors for all reflections: 0.3195
• Weighted residual factors for significantly intense reflections: 0.3081
• Weighted residual factors for all reflections included in the refinement: 0.3195
• Goodness-of-fit parameter for all reflections included in the refinement: 1.4241
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No