Information card for entry 7232754

Structure parameters

• Chemical name: 2-methylfuran
• Formula: C5 H6 O
• Calculated formula: C5 H6 O
• Title of publication: In situ cryocrystallization and solid-state structures of furfural and some derivatives
• Authors of publication: Seidel, Rüdiger W.; Goddard, Richard; Nöthling, Nils; Lehmann, Christian W.
• Journal of publication: CrystEngComm
• Year of publication: 2019
• Journal volume: 21
• Journal issue: 21
• Pages of publication: 3295
• a: 12.4727 ± 0.0015 Å
• b: 12.4727 ± 0.0015 Å
• c: 6.0594 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 942.65 ± 0.19 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 106
• Hermann-Mauguin space group symbol: P 42 b c
• Hall space group symbol: P 4c -2ab
• Residual factor for all reflections: 0.0214
• Residual factor for significantly intense reflections: 0.0207
• Weighted residual factors for significantly intense reflections: 0.0507
• Weighted residual factors for all reflections included in the refinement: 0.0509
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No