Information card for entry 7244186

Structure parameters

• Formula: C14 H22 N4 O6
• Calculated formula: C14 H22 N4 O6
• 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: 5.9712 ± 0.0003 Å
• b: 7.004 ± 0.0003 Å
• c: 20.4618 ± 0.0009 Å
• α: 90°
• β: 98.336 ± 0.004°
• γ: 90°
• Cell volume: 846.72 ± 0.07 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0441
• Residual factor for significantly intense reflections: 0.0366
• Weighted residual factors for significantly intense reflections: 0.0945
• Weighted residual factors for all reflections included in the refinement: 0.1001
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No