Information card for entry 7223986

Structure parameters

• Common name: Perchloronaphthalene
• Chemical name: Octachloronaphthalene
• Formula: C10 Cl8
• Calculated formula: C10 Cl8
• SMILES: Clc1c(Cl)c(Cl)c(Cl)c2c1c(Cl)c(Cl)c(Cl)c2Cl
• Title of publication: Cyclic π-electron delocalization in non-planar linear acenes.
• Authors of publication: Dobrowolski, Michał A; Cyrański, Michał K; Wróbel, Zbigniew
• Journal of publication: Physical chemistry chemical physics : PCCP
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 17
• Pages of publication: 11813 - 11820
• a: 9.7244 ± 0.0012 Å
• b: 7.1739 ± 0.0008 Å
• c: 18.2816 ± 0.0017 Å
• α: 90°
• β: 98.317 ± 0.009°
• γ: 90°
• Cell volume: 1261.9 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 2
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0301
• Residual factor for significantly intense reflections: 0.0197
• Weighted residual factors for significantly intense reflections: 0.0252
• Weighted residual factors for all reflections included in the refinement: 0.0257
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No