Information card for entry 7228237

Structure parameters

• Formula: C13 H17 N2 O8
• Calculated formula: C13 H17 N2 O8
• 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: 4.7188 ± 0.0006 Å
• b: 15.466 ± 0.0014 Å
• c: 20.036 ± 0.0018 Å
• α: 90°
• β: 99.372 ± 0.004°
• γ: 90°
• Cell volume: 1442.7 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0471
• Residual factor for significantly intense reflections: 0.0337
• Weighted residual factors for significantly intense reflections: 0.084
• Weighted residual factors for all reflections included in the refinement: 0.0916
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No