Information card for entry 7242015

Structure parameters

• Formula: C26 H28 N4 O6
• Calculated formula: C26 H28 N4 O6
• 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: 13.864 ± 0.011 Å
• b: 12.086 ± 0.011 Å
• c: 14.994 ± 0.012 Å
• α: 90°
• β: 111.62 ± 0.02°
• γ: 90°
• Cell volume: 2336 ± 3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.054
• Residual factor for significantly intense reflections: 0.0494
• Weighted residual factors for significantly intense reflections: 0.132
• Weighted residual factors for all reflections included in the refinement: 0.1371
• Goodness-of-fit parameter for all reflections included in the refinement: 1.084
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No