Information card for entry 2103727

Structure parameters

• Chemical name: perchlorophenalenyl radical
• Formula: C13 Cl9
• Calculated formula: C13.0038 Cl9.0026
• SMILES: c12c(Cl)c(Cl)c(Cl)c3c1c(c(Cl)c(Cl)c2Cl)C(Cl)=C(Cl)[C]3Cl
• Title of publication: Perchlorophenalenyl radical, C~13~Cl~9~: a modulated structure with nine threefold-symmetric molecules in the asymmetric unit
• Authors of publication: Koutentis, P. A.; Haddon, R. C.; Oakley, R. T.; Cordes, A. W.; Brock, C. P.
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 5
• Pages of publication: 680 - 691
• a: 18.704 ± 0.003 Å
• b: 18.704 ± 0.003 Å
• c: 22.675 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 6870 ± 2 ų
• Cell temperature: 299 ± 1 K
• Ambient diffraction temperature: 299 ± 1 K
• Number of distinct elements: 2
• Space group number: 158
• Hermann-Mauguin space group symbol: P 3 c 1
• Hall space group symbol: P 3 -2"c
• Residual factor for all reflections: 0.16
• Residual factor for significantly intense reflections: 0.094
• Weighted residual factors for all reflections included in the refinement: 0.174
• Goodness-of-fit parameter for all reflections included in the refinement: 2.15
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes