Information card for entry 2211205

Structure parameters

• Chemical name: 1,4-bis(4-methoxyphenyl)buta-1,3-diyne
• Formula: C18 H14 O2
• Calculated formula: C18 H14 O2
• SMILES: COc1ccc(cc1)C#CC#Cc1ccc(cc1)OC
• Title of publication: 1,4-Bis(4-methoxyphenyl)buta-1,3-diyne
• Authors of publication: Neng-Fang She; Hui-Zhen Guo; Li-Ping Cao; Meng Gao
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 11
• Pages of publication: o4958 - o4959
• a: 7.2134 ± 0.0011 Å
• b: 15.665 ± 0.002 Å
• c: 12.5861 ± 0.0018 Å
• α: 90°
• β: 91.744 ± 0.003°
• γ: 90°
• Cell volume: 1421.5 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.1074
• Residual factor for significantly intense reflections: 0.0584
• Weighted residual factors for significantly intense reflections: 0.1408
• Weighted residual factors for all reflections included in the refinement: 0.1758
• Goodness-of-fit parameter for all reflections included in the refinement: 0.965
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes