Information card for entry 1558469

Structure parameters

• Common name: 2,3,3',4,5'-Pentachlorobiphenyl (PCB 108)
• Formula: C12 H5 Cl5
• Calculated formula: C12 H5 Cl5
• SMILES: Clc1c(c2cc(Cl)cc(Cl)c2)ccc(Cl)c1Cl
• Title of publication: Crystal Structure of 2,3,3',4,5'-Pentachlorobiphenyl (PCB 108)
• Authors of publication: Mannila, Erkki; Rissanen, Kari
• Journal of publication: Acta Chemica Scandinavica
• Year of publication: 1994
• Journal volume: 48
• Pages of publication: 600 - 602
• a: 7.955 ± 0.001 Å
• b: 12.056 ± 0.003 Å
• c: 6.929 ± 0.001 Å
• α: 102.93 ± 0.01°
• β: 97.41 ± 0.01°
• γ: 88.74 ± 0.02°
• Cell volume: 642.3 ± 0.2 ų
• Ambient diffraction temperature: 296 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 significantly intense reflections: 0.035
• Weighted residual factors for significantly intense reflections: 0.043
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No