Information card for entry 7049517

Structure parameters

• Formula: C4 H5 Cl O2
• Calculated formula: C4 H5 Cl O2
• Title of publication: Decarbonylation of phenylacetic acids by high valent transition metal halides.
• Authors of publication: Bartalucci, Niccolò; Marchetti, Fabio; Zacchini, Stefano; Pampaloni, Guido
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2019
• Journal volume: 48
• Journal issue: 17
• Pages of publication: 5725 - 5734
• a: 5.387 ± 0.015 Å
• b: 9.02 ± 0.03 Å
• c: 11.16 ± 0.03 Å
• α: 90°
• β: 101.87 ± 0.05°
• γ: 90°
• Cell volume: 531 ± 3 ų
• Cell temperature: 292 ± 2 K
• Ambient diffraction temperature: 292 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.2203
• Residual factor for significantly intense reflections: 0.1338
• Weighted residual factors for significantly intense reflections: 0.2851
• Weighted residual factors for all reflections included in the refinement: 0.3275
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No