Information card for entry 7231755

Structure parameters

• Formula: C12 H24 O2
• Calculated formula: C12 H24 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: 5.568 ± 0.0016 Å
• b: 7.214 ± 0.002 Å
• c: 31.782 ± 0.009 Å
• α: 89.956 ± 0.006°
• β: 85.324 ± 0.004°
• γ: 89.866 ± 0.004°
• Cell volume: 1272.4 ± 0.6 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: 0.0791
• Residual factor for significantly intense reflections: 0.0548
• Weighted residual factors for significantly intense reflections: 0.1456
• Weighted residual factors for all reflections included in the refinement: 0.159
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No