Information card for entry 7242016

Structure parameters

• Formula: C20 H18 N2 O5
• Calculated formula: C20 H18 N2 O5
• Title of publication: Supramolecular assemblies involving salt bridges: DFT and X-ray evidence of bipolarity
• Authors of publication: Tripathi, Suparna; Islam, Samiul; Seth, Saikat Kumar; Bauzá, Antonio; Frontera, Antonio; Mukhopadhyay, Subrata
• Journal of publication: CrystEngComm
• Year of publication: 2020
• Journal volume: 22
• Journal issue: 47
• Pages of publication: 8171 - 8181
• a: 7.075 ± 0.003 Å
• b: 19.857 ± 0.002 Å
• c: 12.811 ± 0.002 Å
• α: 90°
• β: 94.991 ± 0.002°
• γ: 90°
• Cell volume: 1793 ± 0.8 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0435
• Residual factor for significantly intense reflections: 0.0355
• Weighted residual factors for significantly intense reflections: 0.0927
• Weighted residual factors for all reflections included in the refinement: 0.0995
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No