Information card for entry 7231759

Structure parameters

• Formula: C13 H26 O2
• Calculated formula: C13 H26 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: 67.94 ± 0.006 Å
• b: 7.1161 ± 0.0006 Å
• c: 5.5638 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2689.9 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 3
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.1383
• Residual factor for significantly intense reflections: 0.0973
• Weighted residual factors for significantly intense reflections: 0.2764
• Weighted residual factors for all reflections included in the refinement: 0.2967
• Goodness-of-fit parameter for all reflections included in the refinement: 1.09
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No