Information card for entry 7150912

Structure parameters

• Common name: 6-(4-buta-1,3-diynyl-2,5-dimethoxyphenyl)-2-methylhexa-3,5- diyn-2-ol
• Chemical name: 6-(4-buta-1,3-diynyl-2,5-dimethoxyphenyl)-2-methylhexa- 3,5-diyn-2-ol
• Formula: C19 H16 O3
• Calculated formula: C19 H16 O3
• SMILES: O(c1c(cc(OC)c(c1)C#CC#CC(O)(C)C)C#CC#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: 17.555 ± 0.002 Å
• b: 9.126 ± 0.001 Å
• c: 19.831 ± 0.002 Å
• α: 90°
• β: 101.46 ± 0.01°
• γ: 90°
• Cell volume: 3113.7 ± 0.6 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 3
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1036
• Residual factor for significantly intense reflections: 0.0444
• Weighted residual factors for significantly intense reflections: 0.0795
• Weighted residual factors for all reflections included in the refinement: 0.0945
• Goodness-of-fit parameter for all reflections included in the refinement: 0.903
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No