Information card for entry 7100503

Structure parameters

• Common name: 4-phenylethynyl-6-methyl-α-pyrone
• Formula: C16 H15 N O2
• Calculated formula: C16 H15 N O2
• SMILES: o1c(=O)cc(cc1C)C#Cc1ccc(N(C)C)cc1
• Title of publication: Optical Propeties of Donor-Acceptor Phenylene-Ethynylene Systems Containing the 6-Methylpyran-2-one Group as an Acceptor
• Authors of publication: Collings, Jonathan C.; Parsons, Alexander C.; Porres, Laurent; Beeby, Andrew; Batsanov, Andrei S.; Howard, Judith A. K.; Lydon, Donocadh P.; Low, Paul J.; Fairlamb, Ian J. S.; Marder, Todd B.
• Journal of publication: Chemical Communications
• Year of publication: 2005
• a: 7.307 ± 0.001 Å
• b: 8.038 ± 0.001 Å
• c: 12.305 ± 0.001 Å
• α: 96.35 ± 0.01°
• β: 101.85 ± 0.01°
• γ: 112.68 ± 0.01°
• Cell volume: 638.04 ± 0.13 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No