Information card for entry 7204771

Structure parameters

• Chemical name: 1-(4-methoxytetrafluorophenyl)-2-phenylacetylene
• Formula: C15 H8 F4 O
• Calculated formula: C15 H8 F4 O
• SMILES: O(c1c(F)c(F)c(c(F)c1F)C#Cc1ccccc1)C
• Title of publication: Arene-perfluoroarene interactions in crystal engineering: structural preferences in polyfluorinated tolans
• Authors of publication: Smith, Caroline E.; Smith, Philip S.; Thomas, Rhodri Ll.; Robins, Edward G.; Collings, Jonathan C.; Dai, Chaoyang; Scott, Andrew J.; Borwick, Simon; Batsanov, Andrei S.; Watt, Stephen W.; Clark, Stewart J.; Viney, Christopher; Howard, Judith A. K.; Clegg, William; Marder, Todd B.
• Journal of publication: Journal of Materials Chemistry
• Year of publication: 2004
• Journal volume: 14
• Journal issue: 3
• Pages of publication: 413 - 420
• a: 7.413 ± 0.002 Å
• b: 12.941 ± 0.005 Å
• c: 12.868 ± 0.005 Å
• α: 90°
• β: 100.85 ± 0.02°
• γ: 90°
• Cell volume: 1212.4 ± 0.7 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• 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: 0.0596
• Residual factor for significantly intense reflections: 0.0542
• Weighted residual factors for significantly intense reflections: 0.143
• Weighted residual factors for all reflections included in the refinement: 0.1488
• Goodness-of-fit parameter for all reflections included in the refinement: 1.102
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No