Information card for entry 2209094

Structure parameters

• Chemical name: 4,5,12,13-Tetraacetyl[2.2]paracyclophane
• Formula: C24 H24 O4
• Calculated formula: C24 H24 O4
• SMILES: CC(=O)c1c2CCc3ccc(CCc(c1C(=O)C)cc2)c(c3C(=O)C)C(=O)C
• Title of publication: 4,5,12,13-Tetraacetyl[2.2]paracyclophane
• Authors of publication: Narayanan, Swaminathan Vijay; Hopf, Henning; Jones, Peter G.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 6
• Pages of publication: o2125 - o2126
• a: 8.0251 ± 0.0008 Å
• b: 14.8898 ± 0.0014 Å
• c: 15.5679 ± 0.0016 Å
• α: 90°
• β: 93.163 ± 0.004°
• γ: 90°
• Cell volume: 1857.4 ± 0.3 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 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: 0.072
• Residual factor for significantly intense reflections: 0.047
• Weighted residual factors for significantly intense reflections: 0.1208
• Weighted residual factors for all reflections included in the refinement: 0.1323
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes