Information card for entry 4038882

Structure parameters

• Formula: C66 H84 N6
• Calculated formula: C66 H84 N6
• SMILES: c1(c2c(c3c(c1C/N=C/c1cc(cc(c1)C(C)(C)C)/C=N/Cc1c(c(c(c(c1CC)C/N=C/c1cc(cc(c1)C(C)(C)C)/C=N/C3)CC)C/N=C/c1cc(cc(c1)C(C)(C)C)/C=N/C2)CC)CC)CC)CC
• Title of publication: Examination of the Dynamic Covalent Chemistry of [2 + 3]-Imine Cages.
• Authors of publication: Schick, Tobias H. G.; Rominger, Frank; Mastalerz, Michael
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2020
• a: 13.1663 ± 0.0008 Å
• b: 14.0425 ± 0.0008 Å
• c: 18.3518 ± 0.001 Å
• α: 71.914 ± 0.004°
• β: 88.948 ± 0.005°
• γ: 85.804 ± 0.005°
• Cell volume: 3216.7 ± 0.3 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1243
• Residual factor for significantly intense reflections: 0.0754
• Weighted residual factors for significantly intense reflections: 0.1913
• Weighted residual factors for all reflections included in the refinement: 0.2201
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No