Information card for entry 4513717

Structure parameters

• Formula: C22 H46 N2 O10
• Calculated formula: C22 H46 N2 O10
• SMILES: O.O.C(=O)(CCCCCCCC(=O)[O-])O.C(=O)(CCCCCCCC(=O)[O-])O.C1C[NH2+]CC[NH2+]1
• Title of publication: Packing Interactions and Physicochemical Properties of Novel Multicomponent Crystal Forms of the Anti-Inflammatory Azelaic Acid Studied by X-ray and Solid-State NMR
• Authors of publication: Martins, Inês C. B.; Sardo, Mariana; Santos, Sérgio M.; Fernandes, Auguste; Antunes, Alexandra; André, Vânia; Mafra, Luís; Duarte, M. Teresa
• Journal of publication: Crystal Growth & Design
• Year of publication: 2016
• Journal volume: 16
• Journal issue: 1
• Pages of publication: 154
• a: 8.024 ± 0.002 Å
• b: 9.472 ± 0.002 Å
• c: 17.545 ± 0.004 Å
• α: 96.603 ± 0.01°
• β: 98.893 ± 0.007°
• γ: 93.006 ± 0.008°
• Cell volume: 1305.4 ± 0.5 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1703
• Residual factor for significantly intense reflections: 0.0727
• Weighted residual factors for significantly intense reflections: 0.1521
• Weighted residual factors for all reflections included in the refinement: 0.1794
• Goodness-of-fit parameter for all reflections included in the refinement: 0.868
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No