Information card for entry 7060012

Structure parameters

• Chemical name: ethyl 5-hydroxypyrene-4-carboxylate
• Formula: C19 H14 O3
• Calculated formula: C19 H14 O3
• Title of publication: Synthesis and comparative studies of K-region functionalized pyrene derivatives
• Authors of publication: Shahrokhi, Farshid; Fazli Estabragh, Roxana; Zhao, Yuming
• Journal of publication: New Journal of Chemistry
• Year of publication: 2020
• Journal volume: 44
• Journal issue: 39
• Pages of publication: 16786 - 16794
• a: 14.9879 ± 0.0007 Å
• b: 4.967 ± 0.0001 Å
• c: 18.9991 ± 0.0007 Å
• α: 90°
• β: 105.932 ± 0.004°
• γ: 90°
• Cell volume: 1360.06 ± 0.09 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• 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: 0.071
• Residual factor for significantly intense reflections: 0.0641
• Weighted residual factors for significantly intense reflections: 0.1896
• Weighted residual factors for all reflections included in the refinement: 0.1968
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No