Information card for entry 2311654

Structure parameters

• Common name: Dibutyl succinate
• Formula: C12 H22 O4
• Calculated formula: C12 H22 O4
• SMILES: C(CCOC(=O)CCC(=O)OCCCC)C
• Title of publication: Succinate esters: odd-even effects in melting points.
• Authors of publication: Joseph, Sumy; Sathishkumar, Ranganathan
• Journal of publication: Acta crystallographica Section B, Structural science, crystal engineering and materials
• Year of publication: 2014
• Journal volume: 70
• Journal issue: Pt 5
• Pages of publication: 839 - 846
• a: 10.64 ± 0.003 Å
• b: 4.2351 ± 0.0012 Å
• c: 15.758 ± 0.003 Å
• α: 90°
• β: 112.61 ± 0.014°
• γ: 90°
• Cell volume: 655.5 ± 0.3 ų
• Cell temperature: 90 K
• Ambient diffraction temperature: 90 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: 0.0388
• Residual factor for significantly intense reflections: 0.0346
• Weighted residual factors for significantly intense reflections: 0.0963
• Weighted residual factors for all reflections included in the refinement: 0.1009
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No