Information card for entry 7223988

Structure parameters

• Common name: Perchloroanthracene
• Chemical name: Decachloroanthracene
• Formula: C14 Cl10
• Calculated formula: C14 Cl10
• SMILES: Clc1c(Cl)c(Cl)c(Cl)c2c1c(Cl)c1c(c2Cl)c(Cl)c(Cl)c(Cl)c1Cl
• 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: 7.1558 ± 0.0005 Å
• b: 9.5084 ± 0.0006 Å
• c: 12.4684 ± 0.0008 Å
• α: 75.854 ± 0.005°
• β: 82.701 ± 0.006°
• γ: 87.954 ± 0.005°
• Cell volume: 815.95 ± 0.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 2
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0392
• Residual factor for significantly intense reflections: 0.0271
• Weighted residual factors for significantly intense reflections: 0.066
• Weighted residual factors for all reflections included in the refinement: 0.0678
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No