Information card for entry 4508291

Structure parameters

• Common name: DIBD UIC 298K
• Formula: C10 H28 I2 N12 O6
• Calculated formula: C10 H28 I2 N12 O6
• SMILES: C(=C\C=C\I)/I.C(=O)(N)N.C(=O)(N)N.O=C(N)N.C(=O)(N)N.C(=O)(N)N.C(=O)(N)N
• Title of publication: Commensurate Urea Inclusion Crystals with the Guest (E,E)-1,4-Diiodo-1,3-Butadiene
• Authors of publication: Lashua, Amanda F.; Smith, Tiffany M.; Hu, Hegui; Wei, Lihui; Allis, Damian G.; Sponsler, Michael B.; Hudson, Bruce S.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2013
• Journal volume: 13
• Journal issue: 9
• Pages of publication: 3852
• a: 8.2184 ± 0.0012 Å
• b: 11.0206 ± 0.0015 Å
• c: 13.9866 ± 0.0019 Å
• α: 90°
• β: 90.387 ± 0.003°
• γ: 90°
• Cell volume: 1266.8 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• 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: 0.0595
• Residual factor for significantly intense reflections: 0.0524
• Weighted residual factors for significantly intense reflections: 0.1487
• Weighted residual factors for all reflections included in the refinement: 0.1533
• Goodness-of-fit parameter for all reflections included in the refinement: 1.094
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No