Information card for entry 1564916

Structure parameters

• Chemical name: Dimethyl 4,5-dichlorophthalate
• Formula: C10 H8 Cl2 O4
• Calculated formula: C10 H8 Cl2 O4
• SMILES: Clc1cc(c(cc1Cl)C(=O)OC)C(=O)OC
• Title of publication: Dimethyl 4,5-dichlorophthalate
• Authors of publication: Hickstein, Daniel D.; Reinheimer, Eric W.; Johnson, Adam R.; O'Leary, Daniel J.
• Journal of publication: IUCrData
• Year of publication: 2021
• Journal volume: 6
• Journal issue: 10
• Pages of publication: x211043
• a: 7.0204 ± 0.0006 Å
• b: 7.7661 ± 0.0006 Å
• c: 10.5392 ± 0.0008 Å
• α: 97.733 ± 0.001°
• β: 109.293 ± 0.001°
• γ: 90.217 ± 0.001°
• Cell volume: 536.69 ± 0.07 ų
• Cell temperature: 173.15 K
• Ambient diffraction temperature: 173.15 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0274
• Residual factor for significantly intense reflections: 0.0256
• Weighted residual factors for significantly intense reflections: 0.0716
• Weighted residual factors for all reflections included in the refinement: 0.0731
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes