Information card for entry 1552733

Structure parameters

• Common name: 4,6-dihydroxyisophthalaldehyde
• Chemical name: 4,6-dihydroxybenzene-1,3-dicarbaldehyde
• Formula: C8 H6 O4
• Calculated formula: C8 H6 O4
• 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: 7.4756 ± 0.0004 Å
• b: 8.2973 ± 0.0005 Å
• c: 11.9343 ± 0.0007 Å
• α: 78.758 ± 0.005°
• β: 76.136 ± 0.005°
• γ: 84.789 ± 0.005°
• Cell volume: 704.14 ± 0.07 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0337
• Residual factor for significantly intense reflections: 0.032
• Weighted residual factors for significantly intense reflections: 0.0885
• Weighted residual factors for all reflections included in the refinement: 0.0907
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No