Information card for entry 2013791

Structure parameters

• Formula: C12 H10 O2
• Calculated formula: C12 H10 O2
• SMILES: COc1cc(C#C)c(cc1C#C)OC
• Title of publication: 1,4-Diethynyl-2,5-dimethoxybenzene at <i>ca</i> 150 K
• Authors of publication: Bruce, Michael I; Head, Nicholas J.; Skelton, Brian W.; White, Allan H.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 1
• Pages of publication: o60 - o61
• a: 9.111 ± 0.001 Å
• b: 5.9921 ± 0.0007 Å
• c: 9.408 ± 0.001 Å
• α: 90°
• β: 106.71 ± 0.002°
• γ: 90°
• Cell volume: 491.93 ± 0.09 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.062
• Residual factor for significantly intense reflections: 0.044
• Weighted residual factors for all reflections: 0.054
• Weighted residual factors for all reflections included in the refinement: 0.05
• Goodness-of-fit parameter for all reflections: 1.032
• Goodness-of-fit parameter for all reflections included in the refinement: 1.106
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes