Information card for entry 2234930

Structure parameters

• Chemical name: Decachlorohexa-1,5-diene
• Formula: C6 Cl10
• Calculated formula: C6 Cl10
• SMILES: Cl/C(=C(\Cl)C(Cl)(Cl)C(Cl)(Cl)C(=C(Cl)Cl)Cl)Cl
• Title of publication: Decachlorohexa-1,5-diene
• Authors of publication: Schollmeyer, Dieter; Detert, Heiner
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 6
• Pages of publication: o1685
• a: 12.8936 ± 0.0005 Å
• b: 6.7051 ± 0.0002 Å
• c: 15.3753 ± 0.0005 Å
• α: 90°
• β: 93.858 ± 0.003°
• γ: 90°
• Cell volume: 1326.23 ± 0.08 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 2
• 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: 0.0314
• Residual factor for significantly intense reflections: 0.0295
• Weighted residual factors for significantly intense reflections: 0.073
• Weighted residual factors for all reflections included in the refinement: 0.0746
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes