Information card for entry 7242017

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: 6.855 ± 0.004 Å
• b: 7.642 ± 0.003 Å
• c: 24.281 ± 0.004 Å
• α: 90.019 ± 0.003°
• β: 92.555 ± 0.002°
• γ: 107.022 ± 0.004°
• Cell volume: 1214.9 ± 0.9 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0388
• Residual factor for significantly intense reflections: 0.0339
• Weighted residual factors for significantly intense reflections: 0.091
• Weighted residual factors for all reflections included in the refinement: 0.0947
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No