Information card for entry 7208529

Structure parameters

• Formula: C6 H8 N2 O2
• Calculated formula: C6 H8 N2 O2
• SMILES: O=C1C(=C(NC)C1=O)NC
• Title of publication: Cooperative induction in double H-bonding donor/acceptor compounds: Chains vs. ribbons
• Authors of publication: Prohens, Rafel; Portell, Anna; Puigjaner, Cristina; Barbas, Rafael; Alcobé, Xavier; Font-Bardia, Mercè; Tomàs, Salvador
• Journal of publication: CrystEngComm
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 18
• Pages of publication: 5745
• a: 6.087 ± 0.004 Å
• b: 7.307 ± 0.003 Å
• c: 16.041 ± 0.008 Å
• α: 90°
• β: 109.98 ± 0.03°
• γ: 90°
• Cell volume: 670.5 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0374
• Residual factor for significantly intense reflections: 0.0344
• Weighted residual factors for significantly intense reflections: 0.092
• Weighted residual factors for all reflections included in the refinement: 0.0937
• Goodness-of-fit parameter for all reflections included in the refinement: 1.098
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No