Information card for entry 7244185

Structure parameters

• Formula: C32 H40 N6 O24
• Calculated formula: C32 H40 N6 O24
• 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: 9.547 ± 0.0008 Å
• b: 10.2921 ± 0.0009 Å
• c: 11.4084 ± 0.0011 Å
• α: 70.436 ± 0.009°
• β: 66.208 ± 0.009°
• γ: 86.296 ± 0.007°
• Cell volume: 963.26 ± 0.18 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1456
• Residual factor for significantly intense reflections: 0.0636
• Weighted residual factors for significantly intense reflections: 0.1528
• Weighted residual factors for all reflections included in the refinement: 0.1948
• Goodness-of-fit parameter for all reflections included in the refinement: 0.985
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No