Information card for entry 7232751

Structure parameters

• Common name: furfural
• Chemical name: furan-2-carbaldehyde
• Formula: C5 H4 O2
• Calculated formula: C5 H4 O2
• 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: 7.9261 ± 0.0019 Å
• b: 11.402 ± 0.003 Å
• c: 15.557 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1405.9 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0428
• Residual factor for significantly intense reflections: 0.0389
• Weighted residual factors for significantly intense reflections: 0.0988
• Weighted residual factors for all reflections included in the refinement: 0.1027
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No