Information card for entry 1552736

Structure parameters

• Chemical name: 1,5-bis(methoxymethoxy)naphthalene-2,6-dicarboxaldehyde
• Formula: C12 H8 O4
• Calculated formula: C12 H8 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: 15.5165 ± 0.0018 Å
• b: 3.7812 ± 0.0001 Å
• c: 16.046 ± 0.003 Å
• α: 90°
• β: 102.91 ± 0.02°
• γ: 90°
• Cell volume: 917.6 ± 0.2 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: 0.0449
• Residual factor for significantly intense reflections: 0.0436
• Weighted residual factors for significantly intense reflections: 0.1187
• Weighted residual factors for all reflections included in the refinement: 0.1196
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No