Information card for entry 2223506

Structure parameters

• Chemical name: 3-(1<i>H</i>-Imidazol-1-yl)propanenitrile
• Formula: C6 H7 N3
• Calculated formula: C6 H7 N3
• SMILES: n1(cncc1)CCC#N
• Title of publication: 3-(1<i>H</i>-Imidazol-1-yl)propanenitrile
• Authors of publication: Peppel, Tim; Köckerling, Martin
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 10
• Pages of publication: o2480
• a: 7.2712 ± 0.0003 Å
• b: 5.5917 ± 0.0002 Å
• c: 15.4625 ± 0.0005 Å
• α: 90°
• β: 100.979 ± 0.001°
• γ: 90°
• Cell volume: 617.17 ± 0.04 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0335
• Residual factor for significantly intense reflections: 0.0318
• Weighted residual factors for significantly intense reflections: 0.085
• Weighted residual factors for all reflections included in the refinement: 0.0863
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes