Information card for entry 2207639

Structure parameters

• Chemical name: 4,5-Dihydroxy-4,5-dimethylocta-1,7-diyne
• Formula: C10 H14 O2
• Calculated formula: C10 H14 O2
• SMILES: C#CC[C@@](C)(O)[C@@](C)(O)CC#C
• Title of publication: <i>meso</i>-4,5-Dihydroxy-4,5-dimethylocta-1,7-diyne
• Authors of publication: Bolte, Michael; Eckstein, Klaus; Hashmi, A. Stephen K.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 12
• Pages of publication: o4064 - o4066
• a: 8.75 ± 0.002 Å
• b: 10.12 ± 0.002 Å
• c: 11.394 ± 0.002 Å
• α: 90°
• β: 107.25 ± 0.03°
• γ: 90°
• Cell volume: 963.6 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction 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 all reflections: 0.0649
• Residual factor for significantly intense reflections: 0.048
• Weighted residual factors for significantly intense reflections: 0.1197
• Weighted residual factors for all reflections included in the refinement: 0.1298
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes