Information card for entry 2201981

Structure parameters

• Chemical name: 2,4-bis(phenylethynyl)-4-phenyl-1-(4-nitrophenyl)butadiene
• Formula: C32 H21 N O2
• Calculated formula: C32 H21 N O2
• SMILES: O=N(=O)c1ccc(/C=C(\C=C(C#Cc2ccccc2)\c2ccccc2)C#Cc2ccccc2)cc1
• Title of publication: π‒π-Stacking and nitro‒π-stacking interactions of 1-(4-nitrophenyl)-4-phenyl-2,4-bis(phenylethynyl)butadiene
• Authors of publication: Kaafarani, Bilal R.; Wex, Brigitte; Oliver, Allen G.; Krause Bauer, Jeanette A.; Neckers, Douglas C.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 2
• Pages of publication: o227 - o229
• a: 13.583 ± 0.003 Å
• b: 7.6515 ± 0.0014 Å
• c: 23.399 ± 0.005 Å
• α: 90°
• β: 100.093 ± 0.011°
• γ: 90°
• Cell volume: 2394.2 ± 0.9 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• 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: 0.0821
• Residual factor for significantly intense reflections: 0.0587
• Weighted residual factors for significantly intense reflections: 0.143
• Weighted residual factors for all reflections included in the refinement: 0.1559
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 0.885 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes