Information card for entry 2242638

Structure parameters

• Chemical name: 3,6-Dihydroxy-4,5-dimethylbenzene-1,2-dicarbaldehyde
• Formula: C10 H10 O4
• Calculated formula: C10 H10 O4
• SMILES: Oc1c(c(c(O)c(C=O)c1C=O)C)C
• Title of publication: Crystal structure of 3,6-dihydroxy-4,5-dimethylbenzene-1,2-dicarbaldehyde
• Authors of publication: Yamazaki, Shu; Nishiyama, Kazuki; Yagi, Shiomi; Haraguchi, Tomoyuki; Akitsu, Takashiro
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2018
• Journal volume: 74
• Journal issue: 10
• Pages of publication: 1424 - 1426
• a: 5.251 ± 0.002 Å
• b: 6.317 ± 0.002 Å
• c: 12.999 ± 0.005 Å
• α: 90°
• β: 91.643 ± 0.004°
• γ: 90°
• Cell volume: 431 ± 0.3 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0294
• Residual factor for significantly intense reflections: 0.0289
• Weighted residual factors for significantly intense reflections: 0.0813
• Weighted residual factors for all reflections included in the refinement: 0.0821
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes