Information card for entry 7231761

Structure parameters

• Formula: C14 H28 O2
• Calculated formula: C14 H28 O2
• Title of publication: Structure determination of fatty acid ester biofuels via in situ cryocrystallisation and single crystal X-ray diffraction
• Authors of publication: Prathapa, Siriyara Jagannatha; Slabbert, Cara; Fernandes, Manuel A.; Lemmerer, Andreas
• Journal of publication: CrystEngComm
• Year of publication: 2019
• Journal volume: 21
• Journal issue: 1
• Pages of publication: 41
• a: 5.5474 ± 0.0007 Å
• b: 7.1923 ± 0.0009 Å
• c: 36.076 ± 0.005 Å
• α: 89.983 ± 0.003°
• β: 89.626 ± 0.004°
• γ: 89.903 ± 0.003°
• Cell volume: 1439.3 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1574
• Residual factor for significantly intense reflections: 0.1012
• Weighted residual factors for significantly intense reflections: 0.2479
• Weighted residual factors for all reflections included in the refinement: 0.2778
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No