Information card for entry 7051247

Structure parameters

• Common name: trans-1,4-Diethynyl-1,4-dihydroxy-2,5-cyclohexadiene
• Chemical name: trans-1,4-Diethynyl-1,4-dihydroxy-2,5-cyclohexadiene
• Formula: C10 H8 O2
• Calculated formula: C10 H8 O2
• SMILES: C#CC1(O)C=CC(C#C)(C=C1)O
• Title of publication: Seeking structural repetitivity in systems with interaction interference: crystal engineering in the gem-alkynol family
• Authors of publication: Laxmi Madhavi, N. N.; Bilton, Clair; Howard, Judith A. K.; Allen, Frank H.; Nangia, Ashwini; Desiraju, Gautam R.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2000
• Journal volume: 24
• Journal issue: 1
• Pages of publication: 1
• a: 8.8316 ± 0.0002 Å
• b: 5.9003 ± 0.0001 Å
• c: 15.6123 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 813.54 ± 0.03 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 3
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.041
• Residual factor for significantly intense reflections: 0.0358
• Weighted residual factors for significantly intense reflections: 0.088
• Weighted residual factors for all reflections included in the refinement: 0.0947
• Goodness-of-fit parameter for all reflections included in the refinement: 1.097
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No