Information card for entry 1552735

Structure parameters

• Common name: 3,6-dihydroxyphthalaldehyde
• Chemical name: 3,6-dihydroxybenzene-1,2-dicarbaldehyde
• Formula: C8 H6 O4
• Calculated formula: C8 H6 O4
• SMILES: Oc1c(c(c(O)cc1)C=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: 3.807 ± 0.0001 Å
• b: 7.3986 ± 0.0002 Å
• c: 12.547 ± 0.0004 Å
• α: 90°
• β: 95.445 ± 0.003°
• γ: 90°
• Cell volume: 351.81 ± 0.017 ų
• Cell temperature: 250 ± 2 K
• Ambient diffraction temperature: 250 ± 2 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: 0.0372
• Residual factor for significantly intense reflections: 0.0339
• Weighted residual factors for significantly intense reflections: 0.094
• Weighted residual factors for all reflections included in the refinement: 0.0976
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No