Information card for entry 7225382

Structure parameters

• Chemical name: pentachloroethane
• Formula: C2 H Cl5
• Calculated formula: C2 H Cl5
• SMILES: C(Cl)(Cl)(Cl)C(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: 9.519 ± 0.0017 Å
• b: 11.3199 ± 0.0004 Å
• c: 6.393 ± 0.003 Å
• α: 90°
• β: 111.78 ± 0.03°
• γ: 90°
• Cell volume: 639.7 ± 0.3 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Cell measurement pressure: 760000 kPa
• Ambient diffracton pressure: 760000 kPa
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0501
• Residual factor for significantly intense reflections: 0.0409
• Weighted residual factors for significantly intense reflections: 0.1115
• Weighted residual factors for all reflections included in the refinement: 0.1152
• Goodness-of-fit parameter for all reflections included in the refinement: 1.163
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No