Information card for entry 2108290

Structure parameters

• Chemical name: 1,2,3,5-Tetrachlorobenzene
• Formula: C6 H2 Cl4
• Calculated formula: C6 H2 Cl4
• SMILES: c1(Cl)c(Cl)c(Cl)cc(Cl)c1
• Title of publication: Melting point, molecular symmetry and aggregation of tetrachlorobenzene isomers: the role of halogen bonding
• Authors of publication: Bujak, Maciej
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2018
• Journal volume: 74
• Journal issue: 5
• Pages of publication: 458 - 466
• a: 3.83433 ± 0.00011 Å
• b: 23.9377 ± 0.0006 Å
• c: 17.2355 ± 0.0004 Å
• α: 90°
• β: 94.293 ± 0.003°
• γ: 90°
• Cell volume: 1577.52 ± 0.07 ų
• Cell temperature: 270 ± 0.1 K
• Ambient diffraction temperature: 270 ± 0.1 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: 0.0381
• Residual factor for significantly intense reflections: 0.0246
• Weighted residual factors for significantly intense reflections: 0.0575
• Weighted residual factors for all reflections included in the refinement: 0.0599
• Goodness-of-fit parameter for all reflections included in the refinement: 0.978
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes