Information card for entry 7111246

Structure parameters

• Formula: C43 H53 N5 O5
• Calculated formula: C43 H53 N5 O5
• SMILES: O=C1NC2(NC(=O)N(C2(N1Cc1ccc(OC)cc1)c1ccc(cc1)C(C)(C)C)Cc1ccc(OC)cc1)c1ccc(cc1)C(C)(C)C.O=CN(C)C
• Title of publication: New supramolecular organization for a glycoluril: chiral hydrogen-bonded ribbons
• Authors of publication: Johnson, Darren W.; Palmer, Liam C.; Hof, Fraser; Iovine, Peter M.; Rebek, Julius
• Journal of publication: Chemical Communications
• Year of publication: 2002
• Journal issue: 19
• Pages of publication: 2228
• a: 34.4274 ± 0.001 Å
• b: 10.8215 ± 0.0003 Å
• c: 21.6985 ± 0.0006 Å
• α: 90°
• β: 91.115 ± 0.002°
• γ: 90°
• Cell volume: 8082.4 ± 0.4 ų
• Cell temperature: 118 ± 2 K
• Ambient diffraction temperature: 118 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.063
• Residual factor for significantly intense reflections: 0.0484
• Weighted residual factors for significantly intense reflections: 0.1336
• Weighted residual factors for all reflections included in the refinement: 0.141
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No