Information card for entry 7244184

Structure parameters

• Formula: C14 H20 N2 O8 S2
• Calculated formula: C14 H20 N2 O8 S2
• Title of publication: Microcrystalline solid–solid transformations of conformationally-responsive solvates, desolvates and a salt of N,N′-(1,4-phenylene)dioxalamic acid: the energetics of hydrogen bonding and n/π → π* interactions
• Authors of publication: Morales-Santana, Marcos; Chong-Canto, Sayuri; Santiago-Quintana, José Martín; Martínez-Martínez, Francisco J.; García-Báez, Efrén V.; Cruz, Alejandro; Rojas-Lima, Susana; Padilla-Martínez, Itzia I.
• Journal of publication: CrystEngComm
• Year of publication: 2022
• Journal volume: 24
• Journal issue: 5
• Pages of publication: 1017 - 1034
• a: 7.6501 ± 0.0002 Å
• b: 11.8612 ± 0.0004 Å
• c: 10.4802 ± 0.0003 Å
• α: 90°
• β: 98.09 ± 0.003°
• γ: 90°
• Cell volume: 941.5 ± 0.05 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0499
• Residual factor for significantly intense reflections: 0.0407
• Weighted residual factors for significantly intense reflections: 0.1073
• Weighted residual factors for all reflections included in the refinement: 0.1157
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No