Information card for entry 4510467

Structure parameters

• Formula: C22 H24 N2 O9
• Calculated formula: C22 H24 N2 O9
• 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: 23.793 ± 0.011 Å
• b: 9.123 ± 0.002 Å
• c: 10.925 ± 0.004 Å
• α: 90°
• β: 102.6 ± 0.02°
• γ: 90°
• Cell volume: 2314.3 ± 1.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0542
• Residual factor for significantly intense reflections: 0.05
• Weighted residual factors for significantly intense reflections: 0.132
• Weighted residual factors for all reflections included in the refinement: 0.1347
• Goodness-of-fit parameter for all reflections included in the refinement: 1.11
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No