Information card for entry 1546119

Structure parameters

• Formula: C67.59 H76.99 N12
• Calculated formula: C67.582 H76.972 N12
• SMILES: N\1=C/c2cc3cc(c2)/C=N/[C@@H](C/N=C/c2cc4cc(c2)/C=N/C[C@H](/N=C/c2cc(cc(c2)/C=N/C[C@H]1C)/C=N/[C@@H](C/N=C/c1cc(cc(c1)/C=N/C[C@H](/N=C/4)C)/C=N/[C@@H](C/N=C/3)C)C)C)C.c1(cccc(c1)C)C.c1c(cc(cc1)C)C
• Title of publication: Chirality as a tool for function in porous organic cages.
• Authors of publication: Hasell, T.; Little, M. A.; Chong, S. Y.; Schmidtmann, M.; Briggs, M. E.; Santolini, V.; Jelfs, K. E.; Cooper, A. I.
• Journal of publication: Nanoscale
• Year of publication: 2017
• Journal volume: 9
• Journal issue: 20
• Pages of publication: 6783 - 6790
• a: 11.1553 ± 0.0019 Å
• b: 19.49 ± 0.004 Å
• c: 30.332 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6595 ± 2 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0948
• Residual factor for significantly intense reflections: 0.0786
• Weighted residual factors for significantly intense reflections: 0.212
• Weighted residual factors for all reflections included in the refinement: 0.2297
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.6889 Å
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No