Information card for entry 4034317

Structure parameters

• Formula: C50 H90 Cl8 N12 O5
• Calculated formula: C50 H84 Cl8.001 N12 O5
• 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: 12.549 ± 0.003 Å
• b: 13.394 ± 0.003 Å
• c: 20.848 ± 0.005 Å
• α: 77.96 ± 0.02°
• β: 82.87 ± 0.02°
• γ: 64.67 ± 0.03°
• Cell volume: 3095.2 ± 1.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.081
• Residual factor for significantly intense reflections: 0.0668
• Weighted residual factors for significantly intense reflections: 0.1714
• Weighted residual factors for all reflections included in the refinement: 0.1904
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No