Information card for entry 7231754

Structure parameters

• Formula: C6 H12 O2
• Calculated formula: C6 H12 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: 7.309 ± 0.011 Å
• b: 16.54 ± 0.02 Å
• c: 6.169 ± 0.009 Å
• α: 90°
• β: 108.823 ± 0.015°
• γ: 90°
• Cell volume: 705.9 ± 1.7 ų
• Cell temperature: 159 ± 2 K
• Ambient diffraction temperature: 159 ± 2 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: 0.1615
• Residual factor for significantly intense reflections: 0.1024
• Weighted residual factors for significantly intense reflections: 0.2479
• Weighted residual factors for all reflections included in the refinement: 0.2717
• Goodness-of-fit parameter for all reflections included in the refinement: 1.232
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No