Information card for entry 2007851

Structure parameters

• Formula: C21 H16 O3
• Calculated formula: C21 H16 O3
• SMILES: O=C1OC(=O)[C@@H]2[C@H]1[C@@]1(C=C([C@H]2C1)c1ccccc1)c1ccccc1.O=C1OC(=O)[C@H]2[C@@H]1[C@]1(C=C([C@@H]2C1)c1ccccc1)c1ccccc1
• Title of publication: 1,5-Diphenylbicyclo[2.2.1]hept-5-ene-<i>endo</i>-2,<i>endo</i>-3-dicarboxylic Anhydride and 1,5-diphenylbicyclo[2.2.1]hept-5-ene-<i>exo</i>-2,<i>exo</i>-3-dicarboxylic Anhydride
• Authors of publication: Pajunen, Aarne; Mariitta Kokko
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1998
• Journal volume: 54
• Journal issue: 11
• Pages of publication: 1724 - 1727
• a: 10.881 ± 0.005 Å
• b: 10.878 ± 0.005 Å
• c: 13.794 ± 0.004 Å
• α: 90°
• β: 109.77 ± 0.03°
• γ: 90°
• Cell volume: 1536.5 ± 1.1 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 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: 0.0529
• Residual factor for significantly intense reflections: 0.0475
• Weighted residual factors for all reflections included in the refinement: 0.1317
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes