Information card for entry 2108587

Structure parameters

• Formula: C9 H9 N O4
• Calculated formula: C9 H9 N O4
• SMILES: O1[C@]2([C@H]3C(=O)NC(=O)[C@H]3[C@@H]1C=C2)CO.O=C1NC(=O)[C@@H]2[C@@H]3O[C@@](C=C3)([C@H]12)CO
• Title of publication: Interplay between packing, dimer interaction energy and morphology in a series of tricyclic imide crystals
• Authors of publication: Malinska, Maura; Kieliszek, Aleksandra; Kozioł, Anna E.; Mirosław, Barbara; Woźniak, Krzysztof
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2020
• Journal volume: 76
• Journal issue: 2
• a: 11.6065 ± 0.0004 Å
• b: 7.3059 ± 0.0003 Å
• c: 20.0511 ± 0.0008 Å
• α: 90°
• β: 99.977 ± 0.004°
• γ: 90°
• Cell volume: 1674.54 ± 0.11 ų
• Cell temperature: 100 ± 0.2 K
• Ambient diffraction temperature: 100 ± 0.2 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: 0.0534
• Residual factor for significantly intense reflections: 0.0359
• Weighted residual factors for significantly intense reflections: 0.0623
• Weighted residual factors for all reflections included in the refinement: 0.2423
• Goodness-of-fit parameter for all reflections included in the refinement: 1.869
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes