Information card for entry 7206206

Structure parameters

• Common name: dichloroacetonitrile
• Chemical name: dichloroacetonitrile
• Formula: C2 H Cl2 N
• Calculated formula: C2 H Cl2 N
• SMILES: ClC(Cl)C#N
• Title of publication: Structure‒property relations in chloroacetonitriles
• Authors of publication: Olejniczak, Anna; Katrusiak, Andrzej
• Journal of publication: CrystEngComm
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 16
• Pages of publication: 5212
• a: 5.936 ± 0.0012 Å
• b: 17.94 ± 0.004 Å
• c: 7.547 ± 0.0015 Å
• α: 90°
• β: 92.44 ± 0.03°
• γ: 90°
• Cell volume: 803 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Cell measurement pressure: 1000000 kPa
• Ambient diffracton pressure: 1000000 kPa
• 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: 0.2091
• Residual factor for significantly intense reflections: 0.0794
• Weighted residual factors for significantly intense reflections: 0.1439
• Weighted residual factors for all reflections included in the refinement: 0.1994
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No