Information card for entry 7116624

Structure parameters

• Formula: C56 H56 Cl6 N8 O3
• Calculated formula: C56 H56 Cl6 N8 O3
• SMILES: C1CN=Cc2ccc(cc2)c2cc(c(cc2)O)C=NCCN2CCN=Cc3ccc(cc3)c3cc(c(cc3)O)C=NCCN1CCN=Cc1c(ccc(c1)c1ccc(cc1)C=NCC2)O.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl
• 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: 17.6515 ± 0.0012 Å
• b: 27.369 ± 0.0018 Å
• c: 11.1516 ± 0.0008 Å
• α: 90°
• β: 102.653 ± 0.002°
• γ: 90°
• Cell volume: 5256.5 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0945
• Residual factor for significantly intense reflections: 0.0552
• Weighted residual factors for significantly intense reflections: 0.1146
• Weighted residual factors for all reflections included in the refinement: 0.1279
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No