Information card for entry 2223370

Structure parameters

• Chemical name: (2<i>E</i>,4<i>E</i>,6<i>E</i>)-3-Methyl-7-(pyren-1-yl)octa-2,4,6-trienoic acid
• Formula: C25 H20 O2
• Calculated formula: C25 H20 O2
• SMILES: OC(=O)/C=C(/C=C/C=C(/c1ccc2c3c1ccc1c3c(cc2)ccc1)C)C
• Title of publication: (2<i>E</i>,4<i>E</i>,6<i>E</i>)-3-Methyl-7-(pyren-1-yl)octa-2,4,6-trienoic acid
• Authors of publication: Bariamis, Stavros E.; Magoulas, George E.; Athanassopoulos, Constantinos M.; Papaioannou, Dionissios; Manos, Manolis J.; Nastopoulos, Vassilios
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 10
• Pages of publication: o2580
• a: 7.5751 ± 0.0007 Å
• b: 8.5466 ± 0.0007 Å
• c: 28.458 ± 0.003 Å
• α: 97.086 ± 0.007°
• β: 93.003 ± 0.008°
• γ: 97.574 ± 0.007°
• Cell volume: 1808 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.127
• Residual factor for significantly intense reflections: 0.0664
• Weighted residual factors for significantly intense reflections: 0.1415
• Weighted residual factors for all reflections included in the refinement: 0.1601
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes