Information card for entry 2242565

Structure parameters

• Common name: Dimethyl 5-ethynylisophthalate
• Chemical name: 1,3-Dimethyl 1-ethynylcyclohexa-3,5-diene-1,3-dicarboxylate
• Formula: C12 H10 O4
• Calculated formula: C12 H10 O4
• 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: 10.1206 ± 0.0005 Å
• b: 6.6219 ± 0.0004 Å
• c: 16.3658 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1096.8 ± 0.1 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 3
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.0608
• Residual factor for significantly intense reflections: 0.0385
• Weighted residual factors for significantly intense reflections: 0.0947
• Weighted residual factors for all reflections included in the refinement: 0.1096
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes