Information card for entry 4125545

Structure parameters

• Chemical name: NDI Cage
• Formula: C124 H116 N12 O12
• Calculated formula: C124 H116 N12 O12
• SMILES: O=C1N2[C@@H]3[C@@H](/N=C/c4cc5cc(c4)/C=N/[C@H]4CCCC[C@@H]4N4C(=O)c6c7c(C4=O)ccc4c7c(cc6)C(=O)N(C4=O)[C@H]4CCCC[C@@H]4N=Cc4cc(C=N[C@@H]6[C@@H](N7C(=O)c8ccc9C(=O)N([C@@H]%10[C@@H](N=C5)CCCC%10)C(=O)c5c9c8c(cc5)C7=O)CCCC6)cc(C=N[C@@H]5[C@@H](N6C(=O)c7ccc1c1c(C2=O)ccc(c71)C6=O)CCCC5)c4)CCCC3.c1(ccccc1)C.c1(ccccc1)C.c1(ccccc1)C.c1(ccccc1)C
• Title of publication: Electron Hopping and Charge Separation within a Naphthalene-1,4:5,8-bis(dicarboximide) Chiral Covalent Organic Cage.
• Authors of publication: Šolomek, Tomáš; Powers-Riggs, Natalia E; Wu, Yi-Lin; Young, Ryan M.; Krzyaniak, Matthew D.; Horwitz, Noah E.; Wasielewski, Michael R.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• Journal volume: 139
• Journal issue: 9
• Pages of publication: 3348 - 3351
• a: 17.3782 ± 0.0005 Å
• b: 24.308 ± 0.0007 Å
• c: 29.6232 ± 0.0008 Å
• α: 90°
• β: 100.01 ± 0.002°
• γ: 90°
• Cell volume: 12323.2 ± 0.6 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 99.99 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1539
• Residual factor for significantly intense reflections: 0.0887
• Weighted residual factors for significantly intense reflections: 0.2
• Weighted residual factors for all reflections included in the refinement: 0.2468
• Goodness-of-fit parameter for all reflections included in the refinement: 0.98
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No