Information card for entry 7101497

Structure parameters

• Formula: C284 H432 F N37 O36
• Calculated formula: C284 H432 F N37 O36
• SMILES: C1(=O)Nc2c(NC(=O)c3cc(NC(=O)c4nc(C(=O)Nc5cccc(C(=O)Nc6c(N1)cccc6)c5)ccc4)ccc3)cccc2.[F-].[N+](CCCC)(CCCC)(CCCC)CCCC.[N+](CCCC)(CCCC)(CCCC)CCCC.[O-]C(=O)[O-].O.C(CCC)[N+](CCCC)(CCCC)CCCC.C1(=O)Nc2c(NC(=O)c3cccc(NC(=O)c4nc(C(=O)Nc5cccc(C(=O)Nc6c(cccc6)N1)c5)ccc4)c3)cccc2.C1(=O)Nc2c(NC(=O)c3cccc(NC(=O)c4nc(C(=O)Nc5cccc(C(=O)Nc6c(cccc6)N1)c5)ccc4)c3)cccc2.C1(=O)Nc2c(NC(=O)c3cccc(NC(=O)c4nc(C(=O)Nc5cccc(C(=O)Nc6c(cccc6)N1)c5)ccc4)c3)cccc2.[N+](CCCC)(CCCC)(CCCC)CCCC.[N+](CCCC)(CCCC)(CCCC)CCCC.[N+](CCCC)(CCCC)(CCCC)CCCC.[N+](CCCC)(CCCC)(CCCC)CCCC.[N+](CCCC)(CCCC)(CCCC)CCCC.[N+](CCCC)(CCCC)(CCCC)CCCC.[O-]C(=O)[O-].O=C([O-])[O-].O=C([O-])[O-].O.O.O
• Title of publication: Anion-binding modes in a macrocyclic amidourea
• Authors of publication: Philip Gale
• Journal of publication: Chemical Communications
• Year of publication: 2006
• Journal issue: 41
• a: 42.5993 ± 0.0011 Å
• b: 42.5993 ± 0.0011 Å
• c: 8.5359 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 15490.1 ± 0.7 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 85
• Hermann-Mauguin space group symbol: P 4/n :2
• Hall space group symbol: -P 4a
• Residual factor for all reflections: 0.2726
• Residual factor for significantly intense reflections: 0.1722
• Weighted residual factors for significantly intense reflections: 0.4091
• Weighted residual factors for all reflections included in the refinement: 0.4582
• Goodness-of-fit parameter for all reflections included in the refinement: 1.298
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No