Information card for entry 7108987

Structure parameters

• Formula: C192 H240 N24 O24
• Calculated formula: C192 H240 N24 O24
• SMILES: C12CC3CC(C1)N=Cc1c(c(C=NC4CC5CC(C4)N=Cc4c(c(C=NC6CC7CC(C6)N=Cc6c(c(C=NC8CC(CC(C8)N=Cc8c(c(C=NC9CC%10CC(C9)N=Cc9c(c(C=NC%11CC(CC(C%11)N=Cc%11c(c(C=NC%12CC(CC(C%12)N=Cc%12c(c(C=NC%13CC(CC(C%13)N=Cc%13c(c(C=N2)cc(c%13)C(C)(C)C)O)N=Cc2c(c(cc(c2)C(C)(C)C)C=N%10)O)cc(c%12)C(C)(C)C)O)N=Cc2c(c(C=N5)cc(c2)C(C)(C)C)O)cc(c%11)C(C)(C)C)O)N=Cc2c(c(cc(c2)C(C)(C)C)C=N7)O)cc(c9)C(C)(C)C)O)cc(c8)C(C)(C)C)O)N=Cc2c(c(C=N3)cc(c2)C(C)(C)C)O)cc(c6)C(C)(C)C)O)cc(c4)C(C)(C)C)O)cc(c1)C(C)(C)C)O.O.O.O.O.O.O.O.O.O.O.O.O
• Title of publication: Self-assembly of a covalent organic cage with exceptionally large and symmetrical interior cavity: the role of entropy of symmetry
• Authors of publication: Pawel Skowronek; Beata Warzajtis; Urszula Rychlewska; Jacek Gawronski
• Journal of publication: Chem.Commun.
• Year of publication: 2013
• Journal volume: 49
• Pages of publication: 2524
• a: 25.7826 ± 0.0005 Å
• b: 25.7826 ± 0.0005 Å
• c: 25.6888 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 17076.4 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 114
• Hermann-Mauguin space group symbol: P -4 21 c
• Hall space group symbol: P -4 2n
• Residual factor for all reflections: 0.0926
• Residual factor for significantly intense reflections: 0.076
• Weighted residual factors for significantly intense reflections: 0.2269
• Weighted residual factors for all reflections included in the refinement: 0.2396
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No