Information card for entry 7150911

Structure parameters

• Common name: 2,5-bis(buta-1,3-diynyl)-pyridine
• Chemical name: 2,5-bis(buta-1,3-diynyl)-pyridine
• Formula: C13 H5 N
• Calculated formula: C13 H5 N
• SMILES: n1c(ccc(c1)C#CC#C)C#CC#C
• Title of publication: Carbon-rich molecules: synthesis and isolation of aryl/heteroaryl terminal bis(butadiynes) (HCC‒CC‒Ar‒CC‒CCH) and their applications in the synthesis of oligo(arylenebutadiynylene) molecular wires
• Authors of publication: West, Kara; Wang, Changsheng; Batsanov, Andrei S.; Bryce, Martin R.
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2008
• Journal volume: 6
• Journal issue: 11
• Pages of publication: 1934 - 1937
• a: 3.7926 ± 0.0008 Å
• b: 20.217 ± 0.004 Å
• c: 12.385 ± 0.003 Å
• α: 90°
• β: 94.91 ± 0.01°
• γ: 90°
• Cell volume: 946.1 ± 0.4 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: 0.1796
• Residual factor for significantly intense reflections: 0.0686
• Weighted residual factors for significantly intense reflections: 0.1609
• Weighted residual factors for all reflections included in the refinement: 0.208
• Goodness-of-fit parameter for all reflections included in the refinement: 0.865
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No