Information card for entry 2016094

Structure parameters

• Chemical name: 4,12-Diethynyl[2.2]paracyclophane
• Formula: C20 H16
• Calculated formula: C20 H16
• SMILES: C#Cc1cc2CCc3ccc(CCc1cc2)cc3C#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: 7.6316 ± 0.001 Å
• b: 7.8177 ± 0.001 Å
• c: 12.4446 ± 0.0016 Å
• α: 78.125 ± 0.002°
• β: 72.339 ± 0.002°
• γ: 73.971 ± 0.002°
• Cell volume: 673.9 ± 0.15 ų
• Cell temperature: 143 ± 2 K
• Ambient diffraction temperature: 143 ± 2 K
• Number of distinct elements: 2
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.051
• Residual factor for significantly intense reflections: 0.0449
• Weighted residual factors for significantly intense reflections: 0.1208
• Weighted residual factors for all reflections included in the refinement: 0.126
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes