Information card for entry 7228239

Structure parameters

• Formula: C11 H10 N2 O3
• Calculated formula: C11 H10 N2 O3
• SMILES: O=C1C(=O)C([O-])=C1NCCc1[nH+]cccc1
• Title of publication: A combined crystallographic and theoretical study of weak intermolecular interactions in crystalline squaric acid esters and amides
• Authors of publication: Prohens, Rafel; Frontera, Antonio; Portell, Anna; Font-Bardia, Merce; Bauza, Antonio
• Journal of publication: CrystEngComm
• Year of publication: 2017
• a: 7.1055 ± 0.0013 Å
• b: 10.956 ± 0.002 Å
• c: 14.797 ± 0.003 Å
• α: 90°
• β: 118.699 ± 0.007°
• γ: 90°
• Cell volume: 1010.4 ± 0.3 ų
• Cell temperature: 303 ± 2 K
• Ambient diffraction temperature: 303 ± 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: 0.0729
• Residual factor for significantly intense reflections: 0.0675
• Weighted residual factors for significantly intense reflections: 0.1707
• Weighted residual factors for all reflections included in the refinement: 0.1735
• Goodness-of-fit parameter for all reflections included in the refinement: 1.096
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No