Information card for entry 7247759

Structure parameters

• Formula: C20 H40 O2
• Calculated formula: C20 H40 O2
• SMILES: O=C(O)CCCCCCCCCCCCCCCCCCC
• Title of publication: New polymorphic phase of arachidic acid crystal: structure, intermolecular interactions, low-temperature stability and Raman spectroscopy combined with DFT calculations
• Authors of publication: Cardoso, Luanny M. B.; de Oliveira Neto, João G.; Saraiva, Gilberto D.; Leite, Fábio F.; Ayala, Alejandro P.; dos Santos, Adenilson O.; de Sousa, Francisco F.
• Journal of publication: RSC Advances
• Year of publication: 2023
• Journal volume: 13
• Journal issue: 48
• Pages of publication: 34032 - 34044
• a: 48.445 ± 0.007 Å
• b: 7.1499 ± 0.001 Å
• c: 5.5267 ± 0.0008 Å
• α: 90°
• β: 92.785 ± 0.005°
• γ: 90°
• Cell volume: 1912.1 ± 0.5 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0968
• Residual factor for significantly intense reflections: 0.0684
• Weighted residual factors for significantly intense reflections: 0.1902
• Weighted residual factors for all reflections included in the refinement: 0.2135
• Goodness-of-fit parameter for all reflections included in the refinement: 1.096
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No