Information card for entry 7206207

Structure parameters

• Common name: trichloroacetonitrile
• Chemical name: trichloroacetonitrile
• Formula: C2 Cl3 N
• Calculated formula: C2 Cl3 N
• SMILES: ClC(Cl)(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: 15.251 ± 0.002 Å
• b: 15.251 ± 0.002 Å
• c: 8.1219 ± 0.0016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1889.1 ± 0.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Cell measurement pressure: 900000 kPa
• Ambient diffracton pressure: 900000 kPa
• Number of distinct elements: 3
• Space group number: 110
• Hermann-Mauguin space group symbol: I 41 c d
• Hall space group symbol: I 4bw -2c
• Residual factor for all reflections: 0.0707
• Residual factor for significantly intense reflections: 0.0636
• Weighted residual factors for significantly intense reflections: 0.1613
• Weighted residual factors for all reflections included in the refinement: 0.1724
• Goodness-of-fit parameter for all reflections included in the refinement: 1.125
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No