Information card for entry 7227193

Structure parameters

• Chemical name: Bicyclo[2.2.2]octane-2-endo,3-endo-dicarboxylic acid anhydride
• Formula: C10 H12 O3
• Calculated formula: C10 H12 O3
• SMILES: C1(=O)[C@@H]2[C@H](C(=O)O1)C1CCC2CC1
• Title of publication: Unusual physical behaviour and polymorphic phase transitions in crystalline bicyclic anhydrides
• Authors of publication: Jezowski, Sebastian R.; Monaco, Stephen; Yennawar, Hemant P.; Wonderling, Nichole M.; Mathers, Robert T.; Schatschneider, Bohdan
• Journal of publication: CrystEngComm
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 2
• Pages of publication: 276
• a: 14.472 ± 0.003 Å
• b: 8.153 ± 0.0017 Å
• c: 14.494 ± 0.003 Å
• α: 90°
• β: 91.73 ± 0.004°
• γ: 90°
• Cell volume: 1709.4 ± 0.6 ų
• Cell temperature: 203 ± 2 K
• Ambient diffraction temperature: 203 ± 2 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: 0.0697
• Residual factor for significantly intense reflections: 0.0506
• Weighted residual factors for significantly intense reflections: 0.1247
• Weighted residual factors for all reflections included in the refinement: 0.1359
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No