Information card for entry 4504737

Structure parameters

• Common name: BCPU
• Formula: C15 H10 N4 O
• Calculated formula: C15 H10 N4 O
• SMILES: O=C(Nc1cc(ccc1)C#N)Nc1cc(C#N)ccc1
• 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: 4.7749 ± 0.0005 Å
• b: 30.929 ± 0.003 Å
• c: 8.8091 ± 0.0009 Å
• α: 90°
• β: 91.458 ± 0.002°
• γ: 90°
• Cell volume: 1300.5 ± 0.2 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: 0.0682
• Residual factor for significantly intense reflections: 0.0611
• Weighted residual factors for significantly intense reflections: 0.136
• Weighted residual factors for all reflections included in the refinement: 0.1396
• Goodness-of-fit parameter for all reflections included in the refinement: 1.222
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No