Information card for entry 4504735

Structure parameters

• Common name: BPU
• Formula: C11 H10 N4 O
• Calculated formula: C11 H10 N4 O
• SMILES: C(=O)(Nc1cnccc1)Nc1cnccc1
• 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: 13.8 ± 0.007 Å
• b: 6.999 ± 0.004 Å
• c: 9.992 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 965.1 ± 0.9 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 41
• Hermann-Mauguin space group symbol: A b a 2
• Hall space group symbol: A 2 -2ab
• Residual factor for all reflections: 0.0358
• Residual factor for significantly intense reflections: 0.0349
• Weighted residual factors for significantly intense reflections: 0.0909
• Weighted residual factors for all reflections included in the refinement: 0.0917
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No