Information card for entry 7150913

Structure parameters

• Common name: 6-(6-buta-1,3-diynyl-pyridin-3-yl)-2-methyl-hexa-3,5-diyn-2-ol
• Chemical name: 6-(6-buta-1,3-diynyl-pyridin-3-yl)-2-methyl-hexa-3,5-diyn-2-ol
• Formula: C16 H11 N O
• Calculated formula: C16 H11 N O
• SMILES: OC(C#CC#Cc1ccc(nc1)C#CC#C)(C)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: 5.7609 ± 0.0007 Å
• b: 9.0756 ± 0.001 Å
• c: 12.6163 ± 0.0014 Å
• α: 87.79 ± 0.01°
• β: 77.87 ± 0.01°
• γ: 77.99 ± 0.01°
• Cell volume: 630.77 ± 0.13 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0632
• Residual factor for significantly intense reflections: 0.0436
• Weighted residual factors for significantly intense reflections: 0.1068
• Weighted residual factors for all reflections included in the refinement: 0.1171
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No