Information card for entry 7232753

Structure parameters

• Common name: 2-furonitrile
• Chemical name: furan-2-carbonitrile
• Formula: C5 H3 N O
• Calculated formula: C5 H3 N 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: 5.2801 ± 0.0003 Å
• b: 12.0768 ± 0.0007 Å
• c: 7.2295 ± 0.0004 Å
• α: 90°
• β: 98.788 ± 0.001°
• γ: 90°
• Cell volume: 455.59 ± 0.04 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.0361
• Residual factor for significantly intense reflections: 0.0361
• Weighted residual factors for significantly intense reflections: 0.1044
• Weighted residual factors for all reflections included in the refinement: 0.1045
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No