Information card for entry 4036791

Structure parameters

• Formula: C36 H75.4 Cl6 N9 O9.2
• Calculated formula: C36 H70.634 Cl6 N9 O9.201
• SMILES: [Cl-].[Cl-].[Cl-].[Cl-].[Cl-].[Cl-].n1c2cccc1C[NH2+][C@@H]1[C@@H]([NH2+]Cc3nc(C[NH2+][C@H]4[C@H]([NH2+]Cc5nc(C[NH2+][C@@H]6[C@@H]([NH2+]C2)CCC6)ccc5)CCC4)ccc3)CCC1.O.O.O.O.O.O.O.O.O.[Cl-].[Cl-].[Cl-].[Cl-].[Cl-].[Cl-].n1c2cccc1C[NH2+][C@H]1[C@H]([NH2+]Cc3nc(C[NH2+][C@@H]4[C@@H]([NH2+]Cc5nc(C[NH2+][C@H]6[C@H]([NH2+]C2)CCC6)ccc5)CCC4)ccc3)CCC1.O.O.O.O.O.O.O.O.O.O
• 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: 11.81 ± 0.004 Å
• b: 12.323 ± 0.005 Å
• c: 18.403 ± 0.008 Å
• α: 102.45 ± 0.04°
• β: 102.42 ± 0.03°
• γ: 96.33 ± 0.03°
• Cell volume: 2519.4 ± 1.8 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: 0.1122
• Residual factor for significantly intense reflections: 0.0696
• Weighted residual factors for significantly intense reflections: 0.204
• Weighted residual factors for all reflections included in the refinement: 0.2174
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No