Information card for entry 4508340

Structure parameters

• Formula: C8 H14 N2 O4
• Calculated formula: C8 H14 N2 O4
• SMILES: O=C1C(NCC[NH+](C)C)=C([O-])C1=O.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: 6.536 ± 0.006 Å
• b: 10.844 ± 0.009 Å
• c: 14.095 ± 0.011 Å
• α: 90°
• β: 103.17 ± 0.05°
• γ: 90°
• Cell volume: 972.7 ± 1.4 ų
• Cell temperature: 105 ± 2 K
• Ambient diffraction temperature: 105 ± 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: 0.1067
• Residual factor for significantly intense reflections: 0.0459
• Weighted residual factors for significantly intense reflections: 0.1135
• Weighted residual factors for all reflections included in the refinement: 0.126
• Goodness-of-fit parameter for all reflections included in the refinement: 0.907
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No