Information card for entry 2103497

Structure parameters

• Chemical name: acetonitrile
• Formula: C2 H3 N
• Calculated formula: C2 H3 N
• SMILES: N#CC
• Title of publication: CH~3~CN: X-ray structural investigation of a unique single crystal. β →α phase transition and crystal structure
• Authors of publication: Enjalbert, Renée; Galy, Jean
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 6
• Pages of publication: 1005 - 1010
• a: 6.187 ± 0.001 Å
• b: 5.282 ± 0.003 Å
• c: 7.887 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 257.7 ± 0.2 ų
• Cell temperature: 206 ± 2 K
• Ambient diffraction temperature: 206 ± 2 K
• Number of distinct elements: 3
• Space group number: 36
• Hermann-Mauguin space group symbol: C m c 21
• Hall space group symbol: C 2c -2
• Residual factor for all reflections: 0.0891
• Residual factor for significantly intense reflections: 0.058
• Weighted residual factors for all reflections: 0.1899
• Weighted residual factors for all reflections included in the refinement: 0.1492
• Goodness-of-fit parameter for all reflections: 1.2
• Goodness-of-fit parameter for all reflections included in the refinement: 1.155
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No