Information card for entry 4510466

Structure parameters

• Formula: C18 H19 N2 O3.5
• Calculated formula: C18 H19 N2 O3.5
• SMILES: O=C1C(=O)C([O-])=C1NCc1ccccc1.[NH3+]Cc1ccccc1.O
• 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: 23.15 ± 0.02 Å
• b: 10.354 ± 0.01 Å
• c: 29.282 ± 0.01 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7019 ± 9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1908
• Residual factor for significantly intense reflections: 0.0568
• Weighted residual factors for significantly intense reflections: 0.1316
• Weighted residual factors for all reflections included in the refinement: 0.1639
• Goodness-of-fit parameter for all reflections included in the refinement: 0.923
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No