Information card for entry 7128364

Structure parameters

• Formula: C108 H126.2 N12 O0.1
• Calculated formula: C108 H126 N12 O0.1
• Title of publication: Creating porosity in a trianglimine macrocycle by heterochiral pairing.
• Authors of publication: He, Donglin; Clowes, Rob; Little, Marc A.; Liu, Ming; Cooper, Andrew I.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2021
• Journal volume: 57
• Journal issue: 50
• Pages of publication: 6141 - 6144
• a: 29.9687 ± 0.0005 Å
• b: 22.3149 ± 0.0003 Å
• c: 14.6297 ± 0.0002 Å
• α: 90°
• β: 103.221 ± 0.002°
• γ: 90°
• Cell volume: 9524.3 ± 0.3 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0999
• Residual factor for significantly intense reflections: 0.0668
• Weighted residual factors for significantly intense reflections: 0.1351
• Weighted residual factors for all reflections included in the refinement: 0.1481
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No