Information card for entry 1567122

Structure parameters

• Formula: C50 H48 F6 N4 O14 S2
• Calculated formula: C50 H48 F6 N4 O14 S2
• Title of publication: Structure–property relations of a unique and systematic dataset of 19 isostructural multicomponent apremilast forms
• Authors of publication: Jirát, Jan; Babor, Martin; Ridvan, Luděk; Skořepová, Eliška; Dušek, Michal; Šoóš, Miroslav
• Journal of publication: IUCrJ
• Year of publication: 2022
• Journal volume: 9
• Journal issue: 4
• a: 12.8425 ± 0.0001 Å
• b: 12.8425 ± 0.0001 Å
• c: 29.4534 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4857.74 ± 0.06 ų
• Cell temperature: 119.97 ± 0.1 K
• Ambient diffraction temperature: 119.97 K
• Number of distinct elements: 6
• Space group number: 92
• Hermann-Mauguin space group symbol: P 41 21 2
• Hall space group symbol: P 4abw 2nw
• Residual factor for all reflections: 0.0228
• Residual factor for significantly intense reflections: 0.0226
• Weighted residual factors for significantly intense reflections: 0.0716
• Weighted residual factors for all reflections included in the refinement: 0.0718
• Goodness-of-fit parameter for significantly intense reflections: 1.67
• Goodness-of-fit parameter for all reflections included in the refinement: 1.66
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No