Information card for entry 2021675

Structure parameters

• Chemical name: 2,6-Bis(3-phenylprop-2-yn-1-ylidene)cyclohexanone
• Formula: C24 H18 O
• Calculated formula: C24 H18 O
• SMILES: O=C1/C(=C/C#Cc2ccccc2)CCCC\1=C/C#Cc1ccccc1
• 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: 5.498 ± 0.004 Å
• b: 27.52 ± 0.02 Å
• c: 13.885 ± 0.009 Å
• α: 90°
• β: 124.09 ± 0.03°
• γ: 90°
• Cell volume: 1740 ± 2 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.2024
• Residual factor for significantly intense reflections: 0.0853
• Weighted residual factors for significantly intense reflections: 0.1075
• Weighted residual factors for all reflections included in the refinement: 0.1306
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes