Information card for entry 4034318

Structure parameters

• Formula: C82.5 H153 Cl12 N20 O10
• Calculated formula: C82.5 H140 Cl12 N20 O9.9999
• SMILES: [Cl-].[Cl-].[Cl-].[Cl-].[Cl-].[Cl-].[Cl-].[Cl-].[Cl-].[Cl-].[Cl-].[Cl-].n1c2cccc1C[NH2+][C@@H]1CCC[C@H]1[NH2+]Cc1nc(ccc1)C[NH2+][C@H]1CCCC[C@@H]1[NH2+]Cc1nc(ccc1)C[NH2+][C@@H]1CCC[C@H]1[NH2+]Cc1nc(ccc1)C[NH2+][C@H]1CCCC[C@@H]1[NH2+]Cc1nc(ccc1)C[NH2+][C@@H]1CCC[C@H]1[NH2+]Cc1nc(ccc1)C[NH2+][C@H]1CCCC[C@@H]1[NH2+]C2.N#CC.N#CC.OC.OC.OC.OC.O.O.O.O.O.O
• Title of publication: Mixed Macrocycles Derived from 2,6-Diformylpyridine and Opposite Enantiomers of trans-1,2-Diaminocyclopentane and trans-1,2-Diaminocyclohexane.
• Authors of publication: Frydrych, Rafał; Ślepokura, Katarzyna; Bil, Andrzej; Gregoliński, Janusz
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 9
• Pages of publication: 5695 - 5711
• a: 14.186 ± 0.005 Å
• b: 15.161 ± 0.005 Å
• c: 15.444 ± 0.006 Å
• α: 97.64 ± 0.04°
• β: 117.19 ± 0.05°
• γ: 91.85 ± 0.03°
• Cell volume: 2912 ± 2 ų
• Cell temperature: 80 ± 2 K
• Ambient diffraction temperature: 80 ± 2 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: 0.1074
• Residual factor for significantly intense reflections: 0.0881
• Weighted residual factors for significantly intense reflections: 0.2522
• Weighted residual factors for all reflections included in the refinement: 0.2747
• Goodness-of-fit parameter for all reflections included in the refinement: 1.113
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No