Information card for entry 4510468

Structure parameters

• Formula: C12 H22 N2 O3
• Calculated formula: C12 H22 N2 O3
• SMILES: O=C1C([O-])=C(N(CC)CC)C1=O.[NH2+](CC)CC
• Title of publication: Experimental and Theoretical Study of Aromaticity Effects in the Solid State Architecture on Squaric Acid Derivatives
• Authors of publication: Prohens, Rafel; Portell, Anna; Font-Bardia, Mercè; Bauzá, Antonio; Frontera, Antonio
• Journal of publication: Crystal Growth & Design
• Year of publication: 2014
• Journal volume: 14
• Journal issue: 5
• Pages of publication: 2578
• a: 7.041 ± 0.004 Å
• b: 12.717 ± 0.005 Å
• c: 16.156 ± 0.007 Å
• α: 90°
• β: 104.25 ± 0.03°
• γ: 90°
• Cell volume: 1402.1 ± 1.2 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: 0.0814
• Residual factor for significantly intense reflections: 0.0604
• Weighted residual factors for significantly intense reflections: 0.1673
• Weighted residual factors for all reflections included in the refinement: 0.1815
• Goodness-of-fit parameter for all reflections included in the refinement: 1.123
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No