Information card for entry 1552732

Structure parameters

• Common name: 2,5-dihydroxyterephthalaldehyde
• Chemical name: 2,5-dihydroxybenzene-1,4-dicarbaaldehyde
• Formula: C8 H6 O4
• Calculated formula: C8 H6 O4
• SMILES: c1(O)cc(c(cc1C=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: 3.7157 ± 0.0002 Å
• b: 5.5117 ± 0.0002 Å
• c: 16.3825 ± 0.0006 Å
• α: 90°
• β: 93.399 ± 0.004°
• γ: 90°
• Cell volume: 334.92 ± 0.03 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0349
• Residual factor for significantly intense reflections: 0.0329
• Weighted residual factors for significantly intense reflections: 0.0911
• Weighted residual factors for all reflections included in the refinement: 0.0936
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No