Information card for entry 7249265

Structure parameters

• Chemical name: 1,1?-(octa-1,3,5,7-tetrayne-1,8-diyl)dicyclopentanol
• Formula: C18 H18 O2
• Calculated formula: C18 H18 O2
• Title of publication: Switching from positive to negative thermal expansion in a tetrayne-diol compound
• Authors of publication: Sethi, Tapaswini; Das, Dinabandhu
• Journal of publication: CrystEngComm
• Year of publication: 2024
• a: 19.6451 ± 0.0012 Å
• b: 18.8313 ± 0.0011 Å
• c: 8.3108 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3074.5 ± 0.3 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 3
• Space group number: 41
• Hermann-Mauguin space group symbol: A e a 2
• Hall space group symbol: A 2 -2ab
• Residual factor for all reflections: 0.0515
• Residual factor for significantly intense reflections: 0.0448
• Weighted residual factors for significantly intense reflections: 0.1205
• Weighted residual factors for all reflections included in the refinement: 0.1273
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No