Information card for entry 7111244

Structure parameters

• Formula: C34 H34 N4 O4
• Calculated formula: C34 H34 N4 O4
• SMILES: O=C1NC2(NC(=O)N(C2(N1Cc1ccc(OC)cc1)c1ccc(cc1)C)Cc1ccc(OC)cc1)c1ccc(cc1)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: 15.6238 ± 0.0003 Å
• b: 10.8061 ± 0.0002 Å
• c: 18.8578 ± 0.0004 Å
• α: 90°
• β: 111.229 ± 0.001°
• γ: 90°
• Cell volume: 2967.76 ± 0.1 ų
• Cell temperature: 119 ± 2 K
• Ambient diffraction temperature: 119 ± 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: 0.0589
• Residual factor for significantly intense reflections: 0.0559
• Weighted residual factors for significantly intense reflections: 0.1539
• Weighted residual factors for all reflections included in the refinement: 0.157
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No