Information card for entry 4130397

Structure parameters

• Formula: C19 Cl15
• Calculated formula: C19 Cl15
• SMILES: c1(c(Cl)c(c(c(c1Cl)Cl)Cl)Cl)[C](c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl)c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl
• Title of publication: Pressure-Induced Conductivity in a Neutral Nonplanar Spin-Localized Radical.
• Authors of publication: Souto, Manuel; Cui, HengBo; Peña-Álvarez, Miriam; Baonza, Valentín G; Jeschke, Harald O.; Tomic, Milan; Valentí, Roser; Blasi, Davide; Ratera, Imma; Rovira, Concepció; Veciana, Jaume
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2016
• Journal volume: 138
• Journal issue: 36
• Pages of publication: 11517 - 11525
• a: 8.96 ± 0.003 Å
• b: 13.051 ± 0.005 Å
• c: 27.917 ± 0.01 Å
• α: 96.541 ± 0.007°
• β: 90.943 ± 0.007°
• γ: 100.171 ± 0.007°
• Cell volume: 3190 ± 2 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.1766
• Residual factor for significantly intense reflections: 0.0691
• Weighted residual factors for significantly intense reflections: 0.1541
• Weighted residual factors for all reflections included in the refinement: 0.2052
• Goodness-of-fit parameter for all reflections included in the refinement: 0.881
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No