Information card for entry 2011880

Structure parameters

• Chemical name: 4-Ethynyl-1,2-methylenedioxybenzene
• Formula: C9 H6 O2
• Calculated formula: C9 H6 O2
• SMILES: c1(cc2c(cc1)OCO2)C#C
• Title of publication: 4-Ethynyl-1,2-methylenedioxybenzene at 150K
• Authors of publication: Lawrence, Simon E.; Blake, Alexander J.; Maguire, Anita R.; Moynihan, Edmond J.A.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 4
• Pages of publication: 412 - 413
• a: 6.318 ± 0.003 Å
• b: 15.867 ± 0.01 Å
• c: 7.571 ± 0.004 Å
• α: 90°
• β: 115.03 ± 0.03°
• γ: 90°
• Cell volume: 687.7 ± 0.7 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.175
• Residual factor for significantly intense reflections: 0.086
• Weighted residual factors for all reflections included in the refinement: 0.163
• Goodness-of-fit parameter for all reflections included in the refinement: 1.153
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes