Information card for entry 7229664

Structure parameters

• Chemical name: Hexachloroethane
• Formula: C2 Cl6
• Calculated formula: C2 Cl6
• SMILES: C(Cl)(Cl)(C(Cl)(Cl)Cl)Cl
• Title of publication: Loose crystals engineered by mismatched halogen bonds in hexachloroethane
• Authors of publication: Bujak, Maciej; Podsiadło, Marcin; Katrusiak, Andrzej
• Journal of publication: CrystEngComm
• Year of publication: 2018
• Journal volume: 20
• Journal issue: 3
• Pages of publication: 328
• a: 10.618 ± 0.003 Å
• b: 9.5461 ± 0.0003 Å
• c: 5.9958 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 607.74 ± 0.17 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Ambient diffracton pressure: 3190000 kPa
• Number of distinct elements: 2
• 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: 0.0251
• Residual factor for significantly intense reflections: 0.0201
• Weighted residual factors for significantly intense reflections: 0.0566
• Weighted residual factors for all reflections included in the refinement: 0.0601
• Goodness-of-fit parameter for all reflections included in the refinement: 1.137
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No