Information card for entry 4508339

Structure parameters

• Formula: C12 H14 N2 O7
• Calculated formula: C12 H14 N2 O7
• SMILES: OC1=C(NCC[NH+](C)C)C(=O)C1=O.O=C1C(O)=C([O-])C1=O
• 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: 7.47 ± 0.003 Å
• b: 16.818 ± 0.004 Å
• c: 11.912 ± 0.005 Å
• α: 90°
• β: 121.09 ± 0.03°
• γ: 90°
• Cell volume: 1281.5 ± 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: 0.0633
• Residual factor for significantly intense reflections: 0.0603
• Weighted residual factors for significantly intense reflections: 0.1633
• Weighted residual factors for all reflections included in the refinement: 0.1674
• Goodness-of-fit parameter for all reflections included in the refinement: 1.115
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No