Information card for entry 2016093

Structure parameters

• Chemical name: 4-Ethynyl[2.2]paracyclophane
• Formula: C18 H16
• Calculated formula: C18 H16
• SMILES: C1Cc2c(cc(cc2)CCc2ccc1cc2)C#C
• Title of publication: C—H···π interactions in five ethynyl-substituted [2.2]paracyclophanes: further examples of the `7,11' packing pattern
• Authors of publication: Jones, Peter G.; Dix, Ina; Hopf, Henning
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 8
• Pages of publication: o468 - o473
• a: 7.6538 ± 0.0014 Å
• b: 11.022 ± 0.002 Å
• c: 15.056 ± 0.003 Å
• α: 90°
• β: 99.561 ± 0.016°
• γ: 90°
• Cell volume: 1252.5 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 2
• 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: 0.0849
• Residual factor for significantly intense reflections: 0.0418
• Weighted residual factors for significantly intense reflections: 0.0912
• Weighted residual factors for all reflections included in the refinement: 0.103
• Goodness-of-fit parameter for all reflections included in the refinement: 0.864
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes