Information card for entry 2207955

Structure parameters

• Common name: NO2-PCB 136
• Chemical name: 2,2',3,3',6,6'-Hexachloro-5-nitro-1,1'-biphenyl
• Formula: C12 H3 Cl6 N O2
• Calculated formula: C12 H3 Cl6 N O2
• Title of publication: 2,2',3,3',6,6'-Hexachloro-5-nitro-1,1'-biphenyl (5-Nitro PCB 136)
• Authors of publication: Shaikh, Nadim S.; Parkin, Sean; Lehmler, Hans-Joachim
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 2
• Pages of publication: o662 - o663
• a: 12.1073 ± 0.0002 Å
• b: 16.381 ± 0.0005 Å
• c: 7.5813 ± 0.0004 Å
• α: 90°
• β: 107.422 ± 0.0014°
• γ: 90°
• Cell volume: 1434.62 ± 0.09 ų
• Cell temperature: 90 ± 0.2 K
• Ambient diffraction temperature: 90 ± 0.2 K
• Number of distinct elements: 5
• 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: 0.0627
• Residual factor for significantly intense reflections: 0.0417
• Weighted residual factors for significantly intense reflections: 0.092
• Weighted residual factors for all reflections included in the refinement: 0.1004
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes