Information card for entry 2238246

Structure parameters

• Chemical name: (4<i>S</i>,5<i>S</i>)-2,2-Dimethyl-1,3-dioxolane-4,5-dicarbonitrile
• Formula: C7 H8 N2 O2
• Calculated formula: C7 H8 N2 O2
• SMILES: N#C[C@@H]1OC(O[C@H]1C#N)(C)C
• Title of publication: (4<i>S</i>,5<i>S</i>)-2,2-Dimethyl-1,3-dioxolane-4,5-dicarbonitrile
• Authors of publication: Haines, Alan H.; Hughes, David L.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 7
• Pages of publication: o1104
• a: 8.774 ± 0.0002 Å
• b: 8.774 ± 0.0002 Å
• c: 10.0282 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 772 ± 0.03 ų
• Cell temperature: 140 ± 2 K
• Ambient diffraction temperature: 140 ± 1 K
• Number of distinct elements: 4
• 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: 0.0325
• Residual factor for significantly intense reflections: 0.0303
• Weighted residual factors for significantly intense reflections: 0.0752
• Weighted residual factors for all reflections included in the refinement: 0.0763
• Goodness-of-fit parameter for all reflections included in the refinement: 1.087
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: Mo-Kα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes