Information card for entry 7219345

Structure parameters

• Common name: 1,4-Dioxane-2,5-dione
• Chemical name: Glycolide
• Formula: C4 H4 O4
• Calculated formula: C4 H4 O4
• SMILES: C1(=O)COC(=O)CO1
• Title of publication: Polymorphism of a polymer precursor: metastable glycolide polymorph recovered via large scale high-pressure experiments
• Authors of publication: Hutchison, Ian B.; Delori, Amit; Wang, Xiao; Kamenev, Konstantin V.; Urquhart, Andrew J.; Oswald, Iain D. H.
• Journal of publication: CrystEngComm
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 8
• Pages of publication: 1778
• a: 6.7039 ± 0.0002 Å
• b: 14.9481 ± 0.0004 Å
• c: 9.6177 ± 0.0002 Å
• α: 90°
• β: 98.9365 ± 0.0018°
• γ: 90°
• Cell volume: 952.1 ± 0.04 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 K
• Number of distinct elements: 3
• 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: 0.04
• Residual factor for significantly intense reflections: 0.035
• Weighted residual factors for all reflections: 0.0865
• Weighted residual factors for significantly intense reflections: 0.077
• Weighted residual factors for all reflections included in the refinement: 0.0851
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0572
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No