Information card for entry 7103748

Structure parameters

• Formula: C28 H28 Cl2 N6 O4 S
• Calculated formula: C28 H28 Cl2 N6 O4 S
• SMILES: S1(=O)(=O)Nc2c(N1)cc1CN3C4(N(Cc1c2)C(=O)NC4(NC3=O)c1ccc(cc1)C)c1ccc(cc1)C.ClCCCl
• Title of publication: Glycoluril Ribbons Tethered by Complementary Hydrogen Bonds
• Authors of publication: Darren W. Johnson; Fraser Hof; Liam C. Palmer; Tomas Martin; Ulrike Obst; Rebek Junior,J.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2003
• a: 10.875 ± 0.006 Å
• b: 11.278 ± 0.007 Å
• c: 22.289 ± 0.012 Å
• α: 90°
• β: 96.48 ± 0.03°
• γ: 90°
• Cell volume: 2716 ± 3 ų
• Cell temperature: 158 ± 2 K
• Ambient diffraction temperature: 158 ± 2 K
• Number of distinct elements: 6
• 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: 0.0964
• Residual factor for significantly intense reflections: 0.0781
• Weighted residual factors for significantly intense reflections: 0.2127
• Weighted residual factors for all reflections included in the refinement: 0.2394
• Goodness-of-fit parameter for all reflections included in the refinement: 1.128
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No