Information card for entry 2100451

Structure parameters

• Common name: 1,2,4,5-tetrachlorobenzene - beta polymorph
• Chemical name: 1,2,4,5-tetrachlorobenzene
• Formula: C6 Cl4 D2
• Calculated formula: C6 Cl4 D2
• SMILES: Clc1c(c(Cl)c(Cl)c(c1Cl)[2H])[2H]
• 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: 3.81117 ± 0.00004 Å
• b: 10.53867 ± 0.00004 Å
• c: 9.57198 ± 0.00003 Å
• α: 90°
• β: 99.7088 ± 0.0005°
• γ: 90°
• Cell volume: 378.949 ± 0.004 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 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
• Goodness-of-fit parameter for all reflections: 1.261
• Diffraction radiation probe: neutron
• Diffraction radiation type: Neutron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No