Information card for entry 1553655

Structure parameters

• Formula: C72 H84 N12
• Calculated formula: C72 H84 N12
• SMILES: c12cc3cc(c1)C=N[C@@H]1[C@@H](N=Cc4cc5cc(c4)C=N[C@@H]4[C@@H](N=Cc6cc(cc(c6)C=N[C@@H]6[C@@H](N=C2)CCCC6)C=N[C@@H]2CCCC[C@H]2N=Cc2cc(C=N[C@H]6[C@H](N=C3)CCCC6)cc(C=N[C@H]3[C@H](N=C5)CCCC3)c2)CCCC4)CCCC1
• Title of publication: A solution-processable dissymmetric porous organic cage
• Authors of publication: Slater, A. G.; Little, M. A.; Briggs, M. E.; Jelfs, K. E.; Cooper, A. I.
• Journal of publication: Molecular Systems Design & Engineering
• Year of publication: 2018
• Journal volume: 3
• Journal issue: 1
• Pages of publication: 223
• a: 24.741 ± 0.005 Å
• b: 24.741 ± 0.005 Å
• c: 19.826 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 10510 ± 4 ų
• Cell temperature: 400 ± 2 K
• Ambient diffraction temperature: 400 ± 2 K
• Number of distinct elements: 3
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.0629
• Residual factor for significantly intense reflections: 0.0538
• Weighted residual factors for significantly intense reflections: 0.142
• Weighted residual factors for all reflections included in the refinement: 0.1513
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No