Information card for entry 7128359

Structure parameters

• Formula: C42 H48 N6
• Calculated formula: C42 H48 N6
• SMILES: N\1=C/c2cc(/C=N/[C@@H]3CCCC[C@H]3/N=C/c3cc(/C=N/[C@H]4[C@H](/N=C/c5cccc(/C=N/[C@H]6[C@H]1CCCC6)c5)CCCC4)ccc3)ccc2.N\1=C/c2cc(/C=N/[C@H]3CCCC[C@@H]3/N=C/c3cc(/C=N/[C@@H]4[C@@H](/N=C/c5cccc(/C=N/[C@@H]6[C@@H]1CCCC6)c5)CCCC4)ccc3)ccc2
• 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: 24.7909 ± 0.0008 Å
• b: 14.7339 ± 0.0004 Å
• c: 22.7185 ± 0.0008 Å
• α: 90°
• β: 101.23 ± 0.003°
• γ: 90°
• Cell volume: 8139.4 ± 0.5 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 3
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.1002
• Residual factor for significantly intense reflections: 0.0628
• Weighted residual factors for significantly intense reflections: 0.1346
• Weighted residual factors for all reflections included in the refinement: 0.1503
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No