Information card for entry 2021676

Structure parameters

• Chemical name: 2,6-Bis[3-(4-bromophenyl)prop-2-yn-1-ylidene]cyclohexanone
• Formula: C24 H16 Br2 O
• Calculated formula: C24 H16 Br2 O
• SMILES: Brc1ccc(C#C/C=C/2CCC/C(=C\C#Cc3ccc(Br)cc3)C2=O)cc1
• 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: 12.006 ± 0.002 Å
• b: 5.2243 ± 0.001 Å
• c: 31.998 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2007 ± 0.6 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.1172
• Residual factor for significantly intense reflections: 0.0792
• Weighted residual factors for significantly intense reflections: 0.2035
• Weighted residual factors for all reflections included in the refinement: 0.2584
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.9699 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes