Information card for entry 7131322

Structure parameters

• Formula: C84 H120 N12
• Calculated formula: C84 H120 N12
• SMILES: N1=Cc2cc3cc(c2)C=N[C@H]([C@@H](N=Cc2cc4cc(c2)C=N[C@H]([C@@H](N=Cc2cc(cc(c2)C=N[C@H]([C@@H](N=Cc2cc(cc(c2)C=N[C@H]([C@@H](N=C4)C(C)C)C(C)C)C=N[C@H]([C@@H](N=C3)C(C)C)C(C)C)C(C)C)C(C)C)C=N[C@H]([C@@H]1C(C)C)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C
• Title of publication: Competitive aminal formation during the synthesis of a highly soluble, isopropyl-decorated imine porous organic cage.
• Authors of publication: Kearsey, Rachel J.; Tarzia, Andrew; Little, Marc A.; Brand, Michael C.; Clowes, Rob; Jelfs, Kim E.; Cooper, Andrew I.; Greenaway, Rebecca L.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2023
• Journal volume: 59
• Journal issue: 25
• Pages of publication: 3731 - 3734
• a: 14.7314 ± 0.0003 Å
• b: 41.6927 ± 0.0008 Å
• c: 15.9578 ± 0.0003 Å
• α: 90°
• β: 94.0143 ± 0.0019°
• γ: 90°
• Cell volume: 9777.1 ± 0.3 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1257
• Residual factor for significantly intense reflections: 0.066
• Weighted residual factors for significantly intense reflections: 0.12
• Weighted residual factors for all reflections included in the refinement: 0.1399
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No