Information card for entry 4125546

Structure parameters

• Chemical name: NDI Cage Nitrobenzene
• Formula: C120 H102 N16 O20
• Calculated formula: C120 H102 N16 O20
• 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: 17.0811 ± 0.0005 Å
• b: 33.4347 ± 0.001 Å
• c: 21.6852 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 12384.4 ± 0.6 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 99.99 K
• Number of distinct elements: 4
• Space group number: 20
• Hermann-Mauguin space group symbol: C 2 2 21
• Hall space group symbol: C 2c 2
• Residual factor for all reflections: 0.0593
• Residual factor for significantly intense reflections: 0.0575
• Weighted residual factors for significantly intense reflections: 0.169
• Weighted residual factors for all reflections included in the refinement: 0.1727
• Goodness-of-fit parameter for all reflections included in the refinement: 1.092
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No