Information card for entry 2016095

Structure parameters

• Chemical name: 4,13-Diethynyl[2.2]paracyclophane
• Formula: C20 H16
• Calculated formula: C20 H16
• SMILES: C1Cc2c(cc(cc2)CCc2cc(c1cc2)C#C)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: 11.8823 ± 0.0012 Å
• b: 11.8823 ± 0.0012 Å
• c: 8.4426 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 1032.3 ± 0.2 ų
• Cell temperature: 143 ± 2 K
• Ambient diffraction temperature: 143 ± 2 K
• Number of distinct elements: 2
• Space group number: 144
• Hermann-Mauguin space group symbol: P 31
• Hall space group symbol: P 31
• Residual factor for all reflections: 0.0407
• Residual factor for significantly intense reflections: 0.0348
• Weighted residual factors for significantly intense reflections: 0.0857
• Weighted residual factors for all reflections included in the refinement: 0.0882
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes