Information card for entry 2010339

Structure parameters

• Formula: C12 H12 O4
• Calculated formula: C12 H12 O4
• SMILES: COC(=O)C12C3C4C2C2C1C3C42C(=O)OC
• Title of publication: Dimethyl cubane-1,4-dicarboxylate
• Authors of publication: Irngartinger, H.; Strack, S.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1994
• Journal volume: 50
• Journal issue: 12
• Pages of publication: 2017 - 2019
• a: 13.58 ± 0.002 Å
• b: 6.437 ± 0.001 Å
• c: 5.895 ± 0.001 Å
• α: 90°
• β: 92.12 ± 0.01°
• γ: 90°
• Cell volume: 514.96 ± 0.14 ų
• Cell temperature: 293 K
• Number of distinct elements: 3
• Space group number: 12
• Hermann-Mauguin space group symbol: C 1 2/m 1
• Hall space group symbol: -C 2y
• Residual factor for significantly intense reflections: 0.049
• Weighted residual factors for significantly intense reflections: 0.059
• Goodness-of-fit parameter for significantly intense reflections: 2.79
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No