Information card for entry 7116625

Structure parameters

• Formula: C33 H36 N4 O6
• Calculated formula: C33 H36 N4 O6
• SMILES: C(C/N=C/c1cc(cc(c1O)C)C=O)N(CC/N=C/c1c(c(cc(c1)C=O)C)O)CC/N=C/c1c(c(cc(c1)C=O)C)O
• Title of publication: Shape and size directed self-selection in organic cage formation
• Authors of publication: Koushik Acharyya; Partha Sarathi Mukherjee
• Journal of publication: Chem.Commun.
• Year of publication: 2015
• Journal volume: 51
• Pages of publication: 4241
• a: 7.2035 ± 0.0009 Å
• b: 18.776 ± 0.002 Å
• c: 21.734 ± 0.003 Å
• α: 90°
• β: 91.764 ± 0.004°
• γ: 90°
• Cell volume: 2938.2 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1494
• Residual factor for significantly intense reflections: 0.0981
• Weighted residual factors for significantly intense reflections: 0.2662
• Weighted residual factors for all reflections included in the refinement: 0.2848
• Goodness-of-fit parameter for all reflections included in the refinement: 1.099
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No