Information card for entry 2101918

Structure parameters

• Chemical name: 1,12-dibromododecane/urea inclusion
• Formula: C2.08 H6.16 Br0.18 N2 O
• Calculated formula: C3 H4 N2 O
• Title of publication: Definitive Structural Characterization of the Conventional Low-Temperature Host Structure in Urea Inclusion Compounds
• Authors of publication: Yeo, L.; Harris, K. D. M.
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 1997
• Journal volume: 53
• Journal issue: 5
• Pages of publication: 822 - 830
• a: 8.2201 ± 0.0013 Å
• b: 8.2201 ± 0.0013 Å
• c: 11.0342 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 645.69 ± 0.16 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 178
• Hermann-Mauguin space group symbol: P 61 2 2
• Hall space group symbol: P 61 2 (0 0 5)
• Residual factor for all reflections: 0.1121
• Residual factor for significantly intense reflections: 0.1099
• Weighted residual factors for all reflections: 0.3018
• Weighted residual factors for significantly intense reflections: 0.2987
• Goodness-of-fit parameter for all reflections: 1.22
• Goodness-of-fit parameter for significantly intense reflections: 1.219
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No