Information card for entry 4086622

Structure parameters

• Common name: 2
• Formula: C20 H22
• Calculated formula: C20 H22
• SMILES: C(#Cc1ccc(cc1)C(C)C)c1ccc(cc1)C(C)C
• Title of publication: Modular Synthesis of Diarylalkynes and Their Efficient Conversion into Luminescent Tetraarylbutadienes
• Authors of publication: Shynkaruk, Olena; Qi, Yanyu; Cottrell-Callbeck, Aiden; Torres Delgado, William; McDonald, Robert; Ferguson, Michael J.; He, Gang; Rivard, Eric
• Journal of publication: Organometallics
• Year of publication: 2016
• Journal volume: 35
• Journal issue: 13
• Pages of publication: 2232
• a: 10.6089 ± 0.0003 Å
• b: 9.247 ± 0.0002 Å
• c: 8.2942 ± 0.0002 Å
• α: 90°
• β: 103.078 ± 0.0012°
• γ: 90°
• Cell volume: 792.56 ± 0.03 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: 0.0556
• Residual factor for significantly intense reflections: 0.052
• Weighted residual factors for significantly intense reflections: 0.1438
• Weighted residual factors for all reflections included in the refinement: 0.1484
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No