Information card for entry 1551633

Structure parameters

• Chemical name: 4,4'-Bi(3-(1-methylethoxy)-3-cyclobutene-1,2-dione
• Formula: C14 H14 O6
• Calculated formula: C14 H14 O6
• SMILES: C1(=C(C(=O)C1=O)OC(C)C)C1=C(C(=O)C1=O)OC(C)C
• Title of publication: Crystal Structure of 4,4′-Bi(3-(1-methylethoxy)-3-cyclobutene-1,2-dione)
• Authors of publication: UEJI, Kan; TAMAKI, Yoshinori; MIYAMURA, Kazuo
• Journal of publication: X-ray Structure Analysis Online
• Year of publication: 2015
• Journal volume: 31
• Journal issue: 0
• Pages of publication: 57
• a: 5.6929 ± 0.0005 Å
• b: 13.3409 ± 0.0013 Å
• c: 9.5865 ± 0.0009 Å
• α: 90°
• β: 106.414 ± 0.002°
• γ: 90°
• Cell volume: 698.41 ± 0.11 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0683
• Residual factor for significantly intense reflections: 0.0423
• Weighted residual factors for significantly intense reflections: 0.0894
• Weighted residual factors for all reflections included in the refinement: 0.0991
• Goodness-of-fit parameter for all reflections included in the refinement: 0.903
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No