Information card for entry 7208530

Structure parameters

• Formula: C8 H10 N2 O2
• Calculated formula: C8 H10 N2 O2
• SMILES: O=C1C(=O)C2=C1NCCCCN2
• 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: 4.995 ± 0.004 Å
• b: 11.203 ± 0.007 Å
• c: 14.389 ± 0.008 Å
• α: 90°
• β: 94.44 ± 0.04°
• γ: 90°
• Cell volume: 802.8 ± 0.9 ų
• Cell temperature: 105 ± 2 K
• Ambient diffraction temperature: 105 ± 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: 0.0758
• Residual factor for significantly intense reflections: 0.0471
• Weighted residual factors for significantly intense reflections: 0.0884
• Weighted residual factors for all reflections included in the refinement: 0.0974
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No