Information card for entry 7231333

Structure parameters

• Chemical name: 1,4-Bis(1-hydroxycyclopentyl)buta-1,3-diyne
• Formula: C14 H18 O2
• Calculated formula: C14 H18 O2
• Title of publication: Uniaxial negative thermal expansion induced by moiety twisting in an organic crystal
• Authors of publication: Das, Dinabandhu; Barbour, Leonard J.
• Journal of publication: CrystEngComm
• Year of publication: 2018
• Journal volume: 20
• Journal issue: 35
• Pages of publication: 5123
• a: 7.112 ± 0.0006 Å
• b: 12.0123 ± 0.0011 Å
• c: 14.5 ± 0.0013 Å
• α: 90°
• β: 97.558 ± 0.001°
• γ: 90°
• Cell volume: 1227.99 ± 0.19 ų
• Cell temperature: 160 ± 2 K
• Ambient diffraction temperature: 160 ± 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: 0.0727
• Residual factor for significantly intense reflections: 0.0571
• Weighted residual factors for significantly intense reflections: 0.1457
• Weighted residual factors for all reflections included in the refinement: 0.1608
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No