Information card for entry 2200688

Structure parameters

• Chemical name: r-1,c-2,c-3,t-4,5-pentachloro-6-phenyltetralin
• Formula: C16 H11 Cl5
• Calculated formula: C16 H11 Cl5
• SMILES: Cl[C@@H]1[C@@H](Cl)[C@H](Cl)c2c([C@H]1Cl)c(Cl)c(cc2)c1ccccc1.Cl[C@H]1[C@H](Cl)[C@@H](Cl)c2c([C@@H]1Cl)c(Cl)c(cc2)c1ccccc1
• Title of publication: <i>r</i>-1,<i>c</i>-2,<i>c</i>-3,<i>t</i>-4,5-Pentachloro-6-phenyltetralin
• Authors of publication: Bruno, Giuseppe; Panzalorto, Manuela; Nicoló, Francesco; Giannetto, Michele
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 11
• Pages of publication: o1045 - o1046
• a: 13.321 ± 0.003 Å
• b: 9.101 ± 0.002 Å
• c: 14.279 ± 0.003 Å
• α: 90°
• β: 112.77 ± 0.03°
• γ: 90°
• Cell volume: 1596.2 ± 0.7 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 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: 0.0697
• Residual factor for significantly intense reflections: 0.0468
• Weighted residual factors for all reflections: 0.154
• Weighted residual factors for all reflections included in the refinement: 0.1274
• Goodness-of-fit parameter for all reflections: 1.01
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes