Information card for entry 2103498

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: 4.102 ± 0.003 Å
• b: 8.244 ± 0.007 Å
• c: 7.97 ± 0.007 Å
• α: 90°
• β: 100.1 ± 0.1°
• γ: 90°
• Cell volume: 265.3 ± 0.4 ų
• Cell temperature: 201 ± 2 K
• Ambient diffraction temperature: 201 ± 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: 0.1051
• Residual factor for significantly intense reflections: 0.0472
• Weighted residual factors for all reflections: 0.1504
• Weighted residual factors for all reflections included in the refinement: 0.1106
• Goodness-of-fit parameter for all reflections: 1.137
• Goodness-of-fit parameter for all reflections included in the refinement: 1.107
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No