Information card for entry 2203156

Structure parameters

• Common name: Butylhydrogenphthalate
• Chemical name: Butylhydrogenphthalate
• Formula: C12 H14 O4
• Calculated formula: C12 H14 O4
• SMILES: O=C(O)c1c(cccc1)C(=O)OCCCC
• Title of publication: <i>n</i>-Butyl hydrogen phthalate
• Authors of publication: Parvez, Masood; Sadiq-ur-Rahman; Ali, Saqib; Mazhar, Muhammad
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 2
• Pages of publication: o151 - o152
• a: 10.832 ± 0.004 Å
• b: 8.845 ± 0.003 Å
• c: 12.922 ± 0.004 Å
• α: 90°
• β: 111.22 ± 0.02°
• γ: 90°
• Cell volume: 1154.1 ± 0.7 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.088
• Residual factor for significantly intense reflections: 0.044
• Weighted residual factors for significantly intense reflections: 0.101
• Weighted residual factors for all reflections included in the refinement: 0.119
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes