Information card for entry 2021674

Structure parameters

• Chemical name: 2,5-Bis[3-(4-bromophenyl)prop-2-yn-1-ylidene]cyclopentanone
• Formula: C23 H14 Br2 O
• Calculated formula: C23 H14 Br2 O
• SMILES: Brc1ccc(C#C/C=C\2C(=O)C(=C\C#Cc3ccc(Br)cc3)\CC2)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: 7.098 ± 0.003 Å
• b: 42.72 ± 0.02 Å
• c: 6.135 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1860.3 ± 1.5 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 4
• Space group number: 39
• Hermann-Mauguin space group symbol: A e m 2
• Hall space group symbol: A 2 -2b
• Residual factor for all reflections: 0.0966
• Residual factor for significantly intense reflections: 0.0635
• Weighted residual factors for significantly intense reflections: 0.1478
• Weighted residual factors for all reflections included in the refinement: 0.1649
• Goodness-of-fit parameter for all reflections included in the refinement: 0.969
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes