Information card for entry 2226441

Structure parameters

• Chemical name: (<i>E</i>)-7-(Pyren-1-yl)hept-6-enoic acid
• Formula: C23 H20 O2
• Calculated formula: C23 H20 O2
• SMILES: OC(=O)CCCC/C=C/c1ccc2c3c1ccc1c3c(cc2)ccc1
• Title of publication: (<i>E</i>)-7-(Pyren-1-yl)hept-6-enoic acid
• Authors of publication: Valkonen, Arto; Lahtinen, Tanja; Rissanen, Kari
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 7
• Pages of publication: o1837 - o1838
• a: 10.7785 ± 0.0003 Å
• b: 13.3315 ± 0.0004 Å
• c: 18.9574 ± 0.0006 Å
• α: 103.287 ± 0.002°
• β: 103.064 ± 0.002°
• γ: 98.391 ± 0.002°
• Cell volume: 2525.64 ± 0.14 ų
• Cell temperature: 123 ± 0.1 K
• Ambient diffraction temperature: 123 ± 0.1 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: 0.1081
• Residual factor for significantly intense reflections: 0.0639
• Weighted residual factors for significantly intense reflections: 0.1372
• Weighted residual factors for all reflections included in the refinement: 0.164
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes