Information card for entry 7227192

Structure parameters

• Chemical name: Bicyclo[2.2.2]oct-5-ene-2,3-dicarboxylic anhydride
• Formula: C10 H10 O3
• Calculated formula: C10 H10 O3
• SMILES: C1(=O)[C@@H]2[C@H](C(=O)O1)[C@H]1CC[C@@H]2C=C1
• 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: 6.53 ± 0.0015 Å
• b: 10.411 ± 0.002 Å
• c: 12.121 ± 0.003 Å
• α: 90°
• β: 97.062 ± 0.004°
• γ: 90°
• Cell volume: 817.8 ± 0.3 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0535
• Residual factor for significantly intense reflections: 0.0466
• Weighted residual factors for significantly intense reflections: 0.118
• Weighted residual factors for all reflections included in the refinement: 0.1233
• 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