Information card for entry 2209626

Structure parameters

• Chemical name: 2,2',3,4,4',5,5'-Heptachlorobiphenyl
• Formula: C12 H3 Cl7
• Calculated formula: C12 H3 Cl7
• SMILES: c1(c(c(c(c(c1)Cl)Cl)Cl)Cl)c1c(cc(c(c1)Cl)Cl)Cl
• Title of publication: 2,2',3,4,4',5,5'-Heptachlorobiphenyl (PCB 180)
• Authors of publication: Vyas, Sandhya M.; Parkin, Sean; Lehmler, Hans-Joachim
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 7
• Pages of publication: o2905 - o2906
• a: 8.0695 ± 0.0001 Å
• b: 13.4132 ± 0.0002 Å
• c: 13.9965 ± 0.0002 Å
• α: 111.114 ± 0.0006°
• β: 90.0322 ± 0.0006°
• γ: 93.6854 ± 0.0007°
• Cell volume: 1409.87 ± 0.03 ų
• Cell temperature: 90 ± 0.2 K
• Ambient diffraction temperature: 90 ± 0.2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0468
• Residual factor for significantly intense reflections: 0.0331
• Weighted residual factors for significantly intense reflections: 0.0806
• Weighted residual factors for all reflections included in the refinement: 0.0874
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes