Information card for entry 7110635

Structure parameters

• Formula: C10 H14 O3
• Calculated formula: C10 H14 O3
• Title of publication: When is a polymorph not a polymorph? Helical trimeric O–H···O synthons in trans-1,4-diethynylcyclohexane-1,4-diol
• Authors of publication: Bilton, Clair; Howard, Judith A. K.; Laxmi Madhavi, N. N.; Nangia, Ashwini; Desiraju, Gautam R.; Allen, Frank H.; Wilson, Chick C.
• Journal of publication: Chemical Communications
• Year of publication: 1999
• Journal issue: 17
• Pages of publication: 1675
• a: 9.925 ± 0.002 Å
• b: 6.1343 ± 0.0012 Å
• c: 16.725 ± 0.003 Å
• α: 90°
• β: 104.12 ± 0.03°
• γ: 90°
• Cell volume: 987.5 ± 0.4 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 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: 0.0889
• Residual factor for significantly intense reflections: 0.0888
• Weighted residual factors for significantly intense reflections: 0.127
• Weighted residual factors for all reflections included in the refinement: 0.127
• Goodness-of-fit parameter for all reflections included in the refinement: 3.792
• Diffraction radiation probe: neutron
• Diffraction radiation type: neutron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No