Information card for entry 7231757

Structure parameters

• Formula: C10 H20 O2
• Calculated formula: C10 H20 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: 5.565 ± 0.003 Å
• b: 7.183 ± 0.004 Å
• c: 27.043 ± 0.014 Å
• α: 90.145 ± 0.007°
• β: 91.445 ± 0.007°
• γ: 90.099 ± 0.007°
• Cell volume: 1080.7 ± 1 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: 0.1693
• Residual factor for significantly intense reflections: 0.0725
• Weighted residual factors for significantly intense reflections: 0.1684
• Weighted residual factors for all reflections included in the refinement: 0.2063
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No