Information card for entry 7208532

Structure parameters

• Formula: C7 H9 N O3
• Calculated formula: C7 H9 N O3
• 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: 7.619 ± 0.014 Å
• b: 7.888 ± 0.011 Å
• c: 8.147 ± 0.009 Å
• α: 65.33 ± 0.09°
• β: 66.81 ± 0.08°
• γ: 72.58 ± 0.1°
• Cell volume: 403.6 ± 1.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1378
• Residual factor for significantly intense reflections: 0.0746
• Weighted residual factors for significantly intense reflections: 0.1674
• Weighted residual factors for all reflections included in the refinement: 0.191
• Goodness-of-fit parameter for all reflections included in the refinement: 1.134
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No