Information card for entry 2005623

Structure parameters

• Common name: 2-Butyne-1,4-diol
• Chemical name: 2-Butyne-1,4-diol
• Formula: C4 H6 O2
• Calculated formula: C4 H6 O2
• SMILES: OCC#CCO
• Title of publication: 2-Butyne-1,4-diol
• Authors of publication: Steiner, Th.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1996
• Journal volume: 52
• Journal issue: 11
• Pages of publication: 2885 - 2887
• a: 4.3326 ± 0.0012 Å
• b: 7.966 ± 0.003 Å
• c: 26.889 ± 0.017 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 928 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 43
• Hermann-Mauguin space group symbol: F 2 d d
• Hall space group symbol: F -2d 2
• Residual factor for all reflections: 0.0416
• Residual factor for significantly intense reflections: 0.0321
• Weighted residual factors for all reflections: 0.1019
• Weighted residual factors for significantly intense reflections: 0.0879
• Goodness-of-fit parameter for all reflections: 1.074
• Goodness-of-fit parameter for significantly intense reflections: 1.076
• Diffraction radiation wavelength: 1.54176 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No