Information card for entry 7050421

Structure parameters

• Chemical name: Compound 2
• Formula: C10 H7 N
• Calculated formula: C10 H7 N
• SMILES: Nc1cc(C#C)ccc1C#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: 5.9188 ± 0.0017 Å
• b: 12.03 ± 0.004 Å
• c: 11.026 ± 0.003 Å
• α: 90°
• β: 104.17 ± 0.02°
• γ: 90°
• Cell volume: 761.2 ± 0.4 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: 0.0658
• Residual factor for significantly intense reflections: 0.0498
• Weighted residual factors for significantly intense reflections: 0.1252
• Weighted residual factors for all reflections included in the refinement: 0.1359
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 1.5412 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No