Information card for entry 7050423

Structure parameters

• Chemical name: Compound 4
• Formula: C10 H4 F2
• Calculated formula: C10 H4 F2
• SMILES: c1(cc(C#C)c(cc1C#C)F)F
• 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: 3.8535 ± 0.0007 Å
• b: 5.906 ± 0.001 Å
• c: 16.221 ± 0.005 Å
• α: 90°
• β: 95.23 ± 0.03°
• γ: 90°
• Cell volume: 367.63 ± 0.15 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0303
• Residual factor for significantly intense reflections: 0.028
• Weighted residual factors for significantly intense reflections: 0.071
• Weighted residual factors for all reflections included in the refinement: 0.073
• Goodness-of-fit parameter for all reflections included in the refinement: 1.144
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No