Information card for entry 2100447

Structure parameters

• Chemical name: Tetrachlorobenzene - alpha polymorph
• Formula: C6 H2 Cl4
• Calculated formula: C6 H2 Cl4
• SMILES: Clc1cc(Cl)c(cc1Cl)Cl
• Title of publication: Single-crystal X-ray and neutron powder diffraction investigation of the phase transition in tetrachlorobenzene
• Authors of publication: Barnett, Sarah A.; Broder, Charlotte K.; Shankland, Kenneth; David, Bill I. F.; Ibberson, Richard; Tocher, Derek A.
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 2
• Pages of publication: 287 - 295
• a: 3.8016 ± 0.0005 Å
• b: 10.6369 ± 0.0015 Å
• c: 9.4866 ± 0.0013 Å
• α: 92.072 ± 0.002°
• β: 98.966 ± 0.002°
• γ: 96.52 ± 0.002°
• Cell volume: 375.91 ± 0.09 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0375
• Residual factor for significantly intense reflections: 0.0348
• Weighted residual factors for significantly intense reflections: 0.0967
• Weighted residual factors for all reflections included in the refinement: 0.099
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No