Information card for entry 2200502

Structure parameters

• Common name: 6-(p-methly-benzly)6H-perchlorobenzo[cd]pyrene
• Formula: C26 H8 Cl10
• Calculated formula: C26 H8 Cl10
• SMILES: Cc1ccc(cc1)C1c2c(Cl)c(Cl)c(c3c2c2c4c1c(Cl)c(Cl)c(c4c(c(c2c(c3Cl)Cl)Cl)Cl)Cl)Cl
• Title of publication: 6-(<i>p</i>-Tolyl)-6<i>H</i>-perchlorobenzo[<i>cd</i>]pyrene
• Authors of publication: Yin Peng; Su-yuan Xie; Rong-bin Huang; Lan-sun Zheng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 7
• Pages of publication: o617 - o618
• a: 27.0286 ± 0.0004 Å
• b: 27.0286 ± 0.0004 Å
• c: 13.6117 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 9944 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 88
• Hermann-Mauguin space group symbol: I 41/a :2
• Hall space group symbol: -I 4ad
• Residual factor for all reflections: 0.1717
• Residual factor for significantly intense reflections: 0.0659
• Weighted residual factors for all reflections included in the refinement: 0.1245
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes