Information card for entry 1504385

Structure parameters

• Common name: acetonitrile
• Chemical name: acetonitrile
• Formula: C2 H3 N
• Calculated formula: C2 H3 N
• SMILES: N#CC
• Title of publication: Supramolecular reaction between pressure-frozen acetonitrile phases alpha and beta.
• Authors of publication: Olejniczak, Anna; Katrusiak, Andrzej
• Journal of publication: The journal of physical chemistry. B
• Year of publication: 2008
• Journal volume: 112
• Journal issue: 24
• Pages of publication: 7183 - 7190
• a: 5.833 ± 0.007 Å
• b: 5.082 ± 0.002 Å
• c: 7.563 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 224.2 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Cell measurement pressure: 1500000 kPa
• 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: 0.0369
• Residual factor for significantly intense reflections: 0.0353
• Weighted residual factors for significantly intense reflections: 0.0757
• Weighted residual factors for all reflections included in the refinement: 0.0777
• Goodness-of-fit parameter for all reflections included in the refinement: 1.22
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No