Information card for entry 4508338

Structure parameters

• Formula: C8 H12 N2 O3
• Calculated formula: C8 H12 N2 O3
• SMILES: O=C1C(=O)C([O-])=C1NCC[NH+](C)C
• Title of publication: Self-Assembling of Zwitterionic Squaramides through Electrostatically Compressed Face-to-Face π-Stacking: A New Supramolecular Synthon
• Authors of publication: Portell, Anna; Font-Bardia, Mercè; Prohens, Rafel
• Journal of publication: Crystal Growth & Design
• Year of publication: 2013
• Journal volume: 13
• Journal issue: 10
• Pages of publication: 4200
• a: 9.356 ± 0.006 Å
• b: 9.541 ± 0.005 Å
• c: 11.672 ± 0.006 Å
• α: 90°
• β: 121.72 ± 0.04°
• γ: 90°
• Cell volume: 886.3 ± 0.9 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: 0.0682
• Residual factor for significantly intense reflections: 0.061
• Weighted residual factors for significantly intense reflections: 0.1587
• Weighted residual factors for all reflections included in the refinement: 0.1665
• Goodness-of-fit parameter for all reflections included in the refinement: 1.122
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No