Information card for entry 4034316

Structure parameters

• Formula: C29.6 H50.7 Cl4 N7.7 O1.6
• Calculated formula: C29.606 H49.704 Cl4 N7.744 O1.512
• SMILES: [Cl-].[Cl-].[Cl-].[Cl-].n1c2cccc1C[NH2+][C@@H]1CCCC[C@H]1[NH2+]Cc1nc(ccc1)C[NH2+][C@H]1CCC[C@@H]1[NH2+]C2.N#CC.N#CC.OC.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: 9.394 ± 0.003 Å
• b: 15.759 ± 0.004 Å
• c: 11.845 ± 0.004 Å
• α: 90°
• β: 92.11 ± 0.03°
• γ: 90°
• Cell volume: 1752.3 ± 0.9 ų
• Cell temperature: 85 ± 2 K
• Ambient diffraction temperature: 85 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.039
• Residual factor for significantly intense reflections: 0.0343
• Weighted residual factors for significantly intense reflections: 0.0806
• Weighted residual factors for all reflections included in the refinement: 0.0835
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No