Information card for entry 4504736

Structure parameters

• Common name: BPU hydrate
• Formula: C11 H14 N4 O3
• Calculated formula: C11 H14 N4 O3
• Title of publication: Anion Coordination in Metal−Organic Frameworks Functionalized with Urea Hydrogen-Bonding Groups
• Authors of publication: Custelcean, Radu; Moyer, Bruce A.; Bryantsev, Vyacheslav S.; Hay, Benjamin P.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2006
• Journal volume: 6
• Journal issue: 2
• Pages of publication: 555
• a: 6.8552 ± 0.001 Å
• b: 19.584 ± 0.003 Å
• c: 9.2987 ± 0.0014 Å
• α: 90°
• β: 101.414 ± 0.003°
• γ: 90°
• Cell volume: 1223.7 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• 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: 0.068
• Residual factor for significantly intense reflections: 0.0651
• Weighted residual factors for significantly intense reflections: 0.1386
• Weighted residual factors for all reflections included in the refinement: 0.1401
• Goodness-of-fit parameter for all reflections included in the refinement: 1.291
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No