Information card for entry 2021677

Structure parameters

• Chemical name: 4-<i>tert</i>-Butyl-2,6-bis(3-phenylprop-2-yn-1-ylidene)cyclohexanone
• Formula: C28 H25 O
• Calculated formula: C28 H25 O
• Title of publication: Peculiarities of supramolecular organization of cyclic ketones with vinylacetylene fragments
• Authors of publication: Eugenia D. Voronova; Alexander A. Golovanov; Ivan S. Odin; Maksim A. Anisimov; Pavel V. Dorovatovskii; Yan V. Zubavichus; Anna V. Vologzhanina
• Journal of publication: Acta Crystallographica, Section C
• Year of publication: 2018
• Journal volume: 74
• Journal issue: 12
• Pages of publication: 1674 - 1683
• a: 12.9422 ± 0.0014 Å
• b: 6.9614 ± 0.0007 Å
• c: 24.721 ± 0.003 Å
• α: 90°
• β: 97.732 ± 0.002°
• γ: 90°
• Cell volume: 2207 ± 0.4 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 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: 0.1945
• Residual factor for significantly intense reflections: 0.0779
• Weighted residual factors for significantly intense reflections: 0.1398
• Weighted residual factors for all reflections included in the refinement: 0.163
• Goodness-of-fit parameter for all reflections included in the refinement: 0.99
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes