Information card for entry 4020033

Structure parameters

• Chemical name: 1,4-bis(p-trifluoromethylphenyl)buta-1,3-diyne
• Formula: C18 H8 F6
• Calculated formula: C18 H8 F6
• Authors of publication: Batsanov, Andrei S.; Collings, Jonathan C.; Fairlamb, Ian J. S.; Holland, J. P.; Howard, J. A. K.; Lin, Z.; Marder, T. B.; Parsons, A. C.; Ward, R. M.; Zhu, J.
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2005
• Journal volume: 70
• Pages of publication: 703 - 706
• a: 13.258 ± 0.003 Å
• b: 6.215 ± 0.001 Å
• c: 17.517 ± 0.013 Å
• α: 90°
• β: 94.7 ± 0.03°
• γ: 90°
• Cell volume: 1438.5 ± 1.1 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0595
• Residual factor for significantly intense reflections: 0.0447
• Weighted residual factors for significantly intense reflections: 0.1142
• Weighted residual factors for all reflections included in the refinement: 0.1205
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No