Information card for entry 1552734

Structure parameters

• Common name: 2,3-dihydroxyterephthalaldehyde
• Chemical name: 2,3-dihydroxybenzene-1,4-dicarbaldehyde
• Formula: C8 H6 O4
• Calculated formula: C8 H6 O4
• SMILES: c1(c(c(c(cc1)C=O)O)O)C=O
• Title of publication: Experimental and Theoretical Insights into Molecular and Solid-State Properties of Isomeric Bis(salicylaldehydes).
• Authors of publication: Durka, Krzysztof; Górski, Bartosz; Błocki, Krzysztof; Urban, Mateusz; Woźniak, Krzysztof; Barbasiewicz, Michał; Luliński, Sergiusz
• Journal of publication: The journal of physical chemistry. A
• Year of publication: 2019
• Journal volume: 123
• Journal issue: 40
• Pages of publication: 8674 - 8689
• a: 4.7435 ± 0.0001 Å
• b: 12.9275 ± 0.0002 Å
• c: 22.1367 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1357.46 ± 0.04 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0294
• Residual factor for significantly intense reflections: 0.0283
• Weighted residual factors for significantly intense reflections: 0.0738
• Weighted residual factors for all reflections included in the refinement: 0.0748
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No