Information card for entry 2021673

Structure parameters

• Chemical name: 2,5-Bis(3-phenylprop-2-yn-1-ylidene)cyclopentanone
• Formula: C23 H16 O
• Calculated formula: C23 H16 O
• SMILES: O=C1C(=C\C#Cc2ccccc2)\CC/C1=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: 5.723 ± 0.006 Å
• b: 27.11 ± 0.03 Å
• c: 10.984 ± 0.012 Å
• α: 90°
• β: 89.55 ± 0.03°
• γ: 90°
• Cell volume: 1704 ± 3 ų
• Cell temperature: 200 K
• Ambient diffraction temperature: 200 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: 0.1941
• Residual factor for significantly intense reflections: 0.0841
• Weighted residual factors for significantly intense reflections: 0.154
• Weighted residual factors for all reflections included in the refinement: 0.1914
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes