Information card for entry 2206653

Structure parameters

• Common name: PCB 84
• Chemical name: 2,2',3,3',6-Pentachlorobiphenyl
• Formula: C12 H5 Cl5
• Calculated formula: C12 H5 Cl5
• SMILES: c1(c(c(ccc1Cl)Cl)Cl)c1c(c(ccc1)Cl)Cl
• Title of publication: 2,2',3,3',6-Pentachlorobiphenyl (PCB 84)
• Authors of publication: Lehmler, H.-J.; Robertson, L.W.; Parkin, S.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 9
• Pages of publication: o3025 - o3026
• a: 7.7015 ± 0.0003 Å
• b: 7.8357 ± 0.0003 Å
• c: 21.1617 ± 0.0007 Å
• α: 90°
• β: 99.9257 ± 0.0017°
• γ: 90°
• Cell volume: 1257.92 ± 0.08 ų
• Cell temperature: 173 ± 1 K
• Ambient diffraction temperature: 173 ± 1 K
• Number of distinct elements: 3
• 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: 0.045
• Residual factor for significantly intense reflections: 0.0322
• Weighted residual factors for significantly intense reflections: 0.0733
• Weighted residual factors for all reflections included in the refinement: 0.0777
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes