Information card for entry 2012763

Structure parameters

• Chemical name: 5,6,11,12-tetrahydro-5,12;6,11-di-o-benzenodibenzo[a,e]cyclooctene- 5,6-dicarboxylic anhydride
• Formula: C30 H18 O3
• Calculated formula: C30 H18 O3
• SMILES: C123c4ccccc4C(c4ccccc14)C1c4c(C2(c2c1cccc2)C(=O)OC3=O)cccc4
• Title of publication: A [4π+4π] intramolecular photocyclomer of 9-anthroic anhydride: 5,6,11,12-tetrahydro-5,12;6,11-di-<i>o</i>-benzenodibenzo[<i>a</i>,<i>e</i>]cyclooctene-5,6-dicarboxylic anhydride
• Authors of publication: Cicogna, Francesca; Ingrosso, Giovanni; Marchetti, Fabio
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 6
• Pages of publication: o359 - o361
• a: 10.1635 ± 0.0017 Å
• b: 17.038 ± 0.003 Å
• c: 12.547 ± 0.003 Å
• α: 90°
• β: 108.155 ± 0.013°
• γ: 90°
• Cell volume: 2064.5 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.176
• Residual factor for significantly intense reflections: 0.066
• Weighted residual factors for significantly intense reflections: 0.105
• Weighted residual factors for all reflections included in the refinement: 0.138
• Goodness-of-fit parameter for all reflections included in the refinement: 0.975
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes