Information card for entry 7050424

Structure parameters

• Chemical name: Compound 5
• Formula: C10 H2 F4
• Calculated formula: C10 H2 F4
• SMILES: c1(F)c(c(c(c(c1F)C#C)F)F)C#C
• Title of publication: Synthesis and optical characterisation of platinum(ii) poly-yne polymers incorporating substituted 1,4-diethynylbenzene derivatives and an investigation of the intermolecular interactions in the diethynylbenzene molecular precursorsElectronic supplementary information (ESI) available: atomic cooordinates for 6 and 7. See http://www.rsc.org/suppdata/nj/b2/b206946f/
• Authors of publication: Khan, Muhammad S.; Al-Mandhary, Muna R. A.; Al-Suti, Mohammed K.; Corcoran, Timothy C.; Al-Mahrooqi, Yaqoub; Attfield, J. Paul; Feeder, Neil; David, William I. F.; Shankland, Kenneth; Friend, Richard H.; Köhler, Anna; Marseglia, Elisabeth A.; Tedesco, Emilio; Tang, Chiu C.; Raithby, Paul R.; Collings, Jonathan C.; Roscoe, Karl P.; Batsanov, Andrei S.; Stimson, Lorna M.; Marder, Todd B.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2003
• Journal volume: 27
• Journal issue: 1
• Pages of publication: 140
• a: 5.7642 ± 0.0009 Å
• b: 11.4632 ± 0.0018 Å
• c: 6.112 ± 0.001 Å
• α: 90°
• β: 99.27 ± 0.02°
• γ: 90°
• Cell volume: 398.58 ± 0.11 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.078
• Residual factor for significantly intense reflections: 0.0353
• Weighted residual factors for significantly intense reflections: 0.0717
• Weighted residual factors for all reflections included in the refinement: 0.0834
• Goodness-of-fit parameter for all reflections included in the refinement: 1.086
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No