Information card for entry 2008447

Structure parameters

• Chemical name: 4-(2'-thienyl)[2.2]paracyclophane
• Formula: C20 H18 S
• Calculated formula: C20 H18 S
• SMILES: c1csc(c1)c1cc2CCc3ccc(CCc1cc2)cc3
• Title of publication: Heterocycle-substituted [2.2]paracyclophanes
• Authors of publication: Dix, Ina; Hopf, Henning; Jones, Peter G.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1999
• Journal volume: 55
• Journal issue: 5
• Pages of publication: 756 - 759
• a: 16.85 ± 0.002 Å
• b: 7.6203 ± 0.001 Å
• c: 11.574 ± 0.002 Å
• α: 90°
• β: 95.523 ± 0.011°
• γ: 90°
• Cell volume: 1479.2 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0708
• Residual factor for significantly intense reflections: 0.0378
• Weighted residual factors for all reflections included in the refinement: 0.0841
• Goodness-of-fit parameter for all reflections included in the refinement: 0.862
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No