Information card for entry 2017628

Structure parameters

• Chemical name: 1,2-diphenylacetylene benzene solvate
• Formula: C20 H16
• Calculated formula: C20 H16
• SMILES: c1ccccc1.c1ccc(cc1)C#Cc1ccccc1
• Title of publication: C—H···π interactions in cocrystals of bis(trimethylsilyl)acetylene and diphenylacetylene with benzene
• Authors of publication: Meyer-Wegner, Frank; Lerner, Hans-Wolfram; Bolte, Michael
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 4
• Pages of publication: o182 - o184
• a: 5.7078 ± 0.0006 Å
• b: 9.0681 ± 0.0007 Å
• c: 14.4212 ± 0.0016 Å
• α: 90°
• β: 99.741 ± 0.009°
• γ: 90°
• Cell volume: 735.66 ± 0.13 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 2
• 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: 0.0411
• Residual factor for significantly intense reflections: 0.0358
• Weighted residual factors for significantly intense reflections: 0.0968
• Weighted residual factors for all reflections included in the refinement: 0.0993
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes