Information card for entry 7204776

Structure parameters

• Chemical name: 1-(4-tolyloxytetrafluorophenyl)-2-phenylacetylene
• Formula: C21 H12 F4 O
• Calculated formula: C21 H12 F4 O
• SMILES: O(c1c(F)c(F)c(c(F)c1F)C#Cc1ccccc1)c1ccc(cc1)C
• Title of publication: Arene-perfluoroarene interactions in crystal engineering: structural preferences in polyfluorinated tolansArene?perfluoroarene interactions in crystal engineering. Part 9. Presented in part at the 16th International Symposium on Fluorine Chemistry, University of Durham, 2000. Abstract 1P-102. For part 8 see ref. 1.Electronic supplementary information (ESI) available: spectroscopic characterisation for 4b?k; plots of energy as a function of inter-ring torsion angle in 1,2,3,4,5-pentafluorotolan and as a function of C(Ph)?C(Ph)?O?C(Me) torsion angle in PhOMe. See http://www.rsc.org/suppdata/jm/b3/b314094f/
• 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
• a: 7.918 ± 0.002 Å
• b: 5.777 ± 0.002 Å
• c: 35.872 ± 0.009 Å
• α: 90°
• β: 94.32 ± 0.01°
• γ: 90°
• Cell volume: 1636.2 ± 0.8 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• 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: 0.0467
• Residual factor for significantly intense reflections: 0.0399
• Weighted residual factors for significantly intense reflections: 0.0934
• Weighted residual factors for all reflections included in the refinement: 0.099
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Duplicate of: 7204775
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No