Information card for entry 1557660

Structure parameters

• Formula: C13 H24 O4
• Calculated formula: C13 H24 O4
• SMILES: O=C(O)CCCCCCCCCCCC(=O)O
• Title of publication: Probing the structural pathway of conformational polymorph nucleation by comparing a series of α,ω-alkanedicarboxylic acids
• Authors of publication: Shi, Peng; Xu, Shijie; Ma, Yiming; Tang, Weiwei; Zhang, Feng; Wang, Jingkang; Gong, Junbo
• Journal of publication: IUCrJ
• Year of publication: 2020
• Journal volume: 7
• Journal issue: 3
• a: 5.5195 ± 0.0011 Å
• b: 9.4058 ± 0.0019 Å
• c: 26.283 ± 0.005 Å
• α: 90°
• β: 90.84 ± 0.03°
• γ: 90°
• Cell volume: 1364.3 ± 0.5 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113.15 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: 0.0808
• Residual factor for significantly intense reflections: 0.0573
• Weighted residual factors for significantly intense reflections: 0.1826
• Weighted residual factors for all reflections included in the refinement: 0.2351
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No