Information card for entry 2016452

Structure parameters

• Chemical name: 2,5-Diethoxy-1,4-diethynylbenzene
• Formula: C14 H14 O2
• Calculated formula: C14 H14 O2
• SMILES: CCOc1cc(C#C)c(cc1C#C)OCC
• Title of publication: Three 2,5-dialkoxy-1,4-diethynylbenzene derivatives
• Authors of publication: Figueira, João; Rodrigues, João; Russo, Luca; Rissanen, Kari
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 2
• Pages of publication: o33 - o36
• a: 9.748 ± 0.002 Å
• b: 8.89 ± 0.002 Å
• c: 7.566 ± 0.002 Å
• α: 90°
• β: 112.74 ± 0.03°
• γ: 90°
• Cell volume: 604.7 ± 0.3 ų
• Cell temperature: 173 ± 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 significantly intense reflections: 0.0381
• Weighted residual factors for all reflections included in the refinement: 0.0949
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes