Information card for entry 2012685

Structure parameters

• Chemical name: 4,16-bis(methoxycarbonyl)[2.2]paracyclophane
• Formula: C20 H20 O4
• Calculated formula: C20 H20 O4
• SMILES: C1Cc2c(cc(cc2)CCc2ccc1cc2C(=O)OC)C(=O)OC
• Title of publication: Three isomeric bis(methoxycarbonyl)[2.2]paracyclophanes
• Authors of publication: Jones, Peter G.; Hillmer, Jörg; Hopf, Henning
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 5
• Pages of publication: o301 - o304
• a: 8.096 ± 0.004 Å
• b: 21.282 ± 0.011 Å
• c: 9.281 ± 0.005 Å
• α: 90°
• β: 95.28 ± 0.04°
• γ: 90°
• Cell volume: 1592.3 ± 1.4 ų
• Cell temperature: 178 ± 2 K
• Ambient diffraction temperature: 178 ± 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: 0.051
• Residual factor for significantly intense reflections: 0.041
• Weighted residual factors for significantly intense reflections: 0.108
• Weighted residual factors for all reflections included in the refinement: 0.119
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes