Information card for entry 2101920

Structure parameters

• Formula: C2.08 H6.16 Br0.18 N2 O
• Calculated formula: C3.33333 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: 10.93 ± 0.002 Å
• b: 14.133 ± 0.003 Å
• c: 8.186 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1264.5 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.1337
• Residual factor for significantly intense reflections: 0.1234
• Weighted residual factors for all reflections: 0.3448
• Weighted residual factors for significantly intense reflections: 0.3348
• Goodness-of-fit parameter for all reflections: 1.036
• Goodness-of-fit parameter for significantly intense reflections: 1.068
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No