Information card for entry 2009857

Structure parameters

• Chemical name: tetraethyl 1H,8H-3a,7b[1'2']-benzeno-10a,14b-ethenodibenzo- [a,e]dicyclopenta[c,g]cycloocten-2,2,9,9(3H,10H)tetracarboxylate
• Formula: C43 H43 Cl O8
• Calculated formula: C42.5 H42 Cl O8
• SMILES: O(C(=O)C1(C[C@]23C4(C1)c1ccccc1C1(CC(C[C@@]1(c1ccccc21)C=C3)(C(=O)OCC)C(=O)OCC)c1c4cccc1)C(=O)OCC)CC.C(Cl)Cl
• Title of publication: Photoisomerization of tetraethyl 6,8,15,17-tetrahydro-7<i>H</i>,16<i>H</i>-5,18[1',2']-benzeno-9,14-ethenodibenzo[<i>a</i>,<i>h</i>]cyclotetradecene-7,7,16,16-tetracarboxylate. Structure of tetraethyl 2,3,3a,7b,9,10,10a,14b-hexahydro-1<i>H</i>,8<i>H</i>-3a,7b[1',2']-benzeno-10a,14b-ethenodibenzo[<i>a</i>,<i>e</i>]dicyclopenta[<i>c</i>,<i>g</i>]cyclooctene-2,2,9,9-tetracarboxylate as its methylene chloride solvate
• Authors of publication: Hua, Duy H.; Dantoing, Benoit; Robinson, Paul D.; Tran-Cong, Qui; Meyers, Cal Y.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1994
• Journal volume: 50
• Journal issue: 7
• Pages of publication: 1090 - 1093
• a: 13.141 ± 0.003 Å
• b: 14.219 ± 0.003 Å
• c: 12.224 ± 0.003 Å
• α: 113.6 ± 0.02°
• β: 109.71 ± 0.02°
• γ: 99.33 ± 0.02°
• Cell volume: 1849.8 ± 1 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for significantly intense reflections: 0.067
• Weighted residual factors for significantly intense reflections: 0.077
• Goodness-of-fit parameter for significantly intense reflections: 3.09
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No