Information card for entry 7225379

Structure parameters

• Chemical name: pentachloroethane
• Formula: C2 H Cl5
• Calculated formula: C2 H Cl5
• SMILES: C(C(Cl)Cl)(Cl)(Cl)Cl
• Title of publication: Halogen and hydrogen bonds in compressed pentachloroethane
• Authors of publication: Bujak, Maciej; Podsiadło, Marcin; Katrusiak, Andrzej
• Journal of publication: CrystEngComm
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 28
• Pages of publication: 5393
• a: 10.21 ± 0.007 Å
• b: 11.039 ± 0.003 Å
• c: 6.0415 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 680.9 ± 0.5 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Cell measurement pressure: 450000 kPa
• Ambient diffracton pressure: 450000 kPa
• Number of distinct elements: 3
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.1147
• Residual factor for significantly intense reflections: 0.0997
• Weighted residual factors for significantly intense reflections: 0.3005
• Weighted residual factors for all reflections included in the refinement: 0.3193
• Goodness-of-fit parameter for all reflections included in the refinement: 1.095
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No