Information card for entry 2242564

Structure parameters

• Common name: Dimethyl 5-iodoisophthalate
• Chemical name: 1,3-Dimethyl 1-iodocyclohexa-3,5-diene-1,3-dicarboxylate
• Formula: C10 H9 I O4
• Calculated formula: C10 H9 I O4
• SMILES: Ic1cc(cc(c1)C(=O)OC)C(=O)OC
• Title of publication: Crystal structures of dimethyl 5-iodoisophthalate and dimethyl 5-ethynylisophthalate
• Authors of publication: Hauptvogel, Ines; Seichter, Wilhelm; Weber, Edwin
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2018
• Journal volume: 74
• Journal issue: 8
• Pages of publication: 1093 - 1096
• a: 7.7483 ± 0.0002 Å
• b: 19.3451 ± 0.0006 Å
• c: 7.2338 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1084.29 ± 0.05 ų
• Cell temperature: 143 ± 2 K
• Ambient diffraction temperature: 143 ± 2 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0164
• Residual factor for significantly intense reflections: 0.0154
• Weighted residual factors for significantly intense reflections: 0.0375
• Weighted residual factors for all reflections included in the refinement: 0.0379
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes