Information card for entry 2101877

Structure parameters

• Chemical name: Pentachlorotoluene
• Formula: C7 H3 Cl5
• Calculated formula: C7 Cl5
• Title of publication: Pentachlorotoluene: Rotational and Compositional Disorder
• Authors of publication: Brock, C. P.; Fu, Y.
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 1997
• Journal volume: 53
• Journal issue: 4
• Pages of publication: 613 - 619
• a: 8.102 ± 0.002 Å
• b: 3.857 ± 0.001 Å
• c: 14.913 ± 0.003 Å
• α: 90°
• β: 91.78 ± 0.03°
• γ: 90°
• Cell volume: 465.8 ± 0.19 ų
• Cell temperature: 294 ± 1 K
• Ambient diffraction temperature: 294 ± 1 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0757
• Residual factor for significantly intense reflections: 0.0387
• Weighted residual factors for all reflections: 0.1268
• Weighted residual factors for significantly intense reflections: 0.1158
• Goodness-of-fit parameter for all reflections: 1.127
• Goodness-of-fit parameter for significantly intense reflections: 1.208
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No