Information card for entry 4036790

Structure parameters

• Formula: C26 H46 Cl4 N6 O2
• Calculated formula: C26 H46 Cl4 N6 O2
• SMILES: c12cccc(C[NH2+][C@@H]3CCC[C@H]3[NH2+]Cc3cccc(C[NH2+][C@H]4CCC[C@@H]4[NH2+]C2)n3)n1.[Cl-].[Cl-].OC.CO.[Cl-].[Cl-]
• Title of publication: From 2 + 2 to 8 + 8 Condensation Products of Diamine and Dialdehyde: Giant Container-Shaped Macrocycles for Multiple Anion Binding.
• Authors of publication: Gregoliński, Janusz; Ślepokura, Katarzyna; Paćkowski, Tomasz; Panek, Jarosław; Stefanowicz, Piotr; Lisowski, Jerzy
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2016
• Journal volume: 81
• Journal issue: 13
• Pages of publication: 5285 - 5294
• a: 8.243 ± 0.003 Å
• b: 9.896 ± 0.003 Å
• c: 11.002 ± 0.003 Å
• α: 67.26 ± 0.03°
• β: 70 ± 0.03°
• γ: 85.92 ± 0.03°
• Cell volume: 775.9 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.05
• Residual factor for significantly intense reflections: 0.0371
• Weighted residual factors for significantly intense reflections: 0.0869
• Weighted residual factors for all reflections included in the refinement: 0.093
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No