Information card for entry 4130398

Structure parameters

• Formula: C35 H10 Cl14 N S4
• Calculated formula: C35 H10 Cl14 N S4
• SMILES: Clc1c(/C=C/c2ccc(n3cc4SC(Sc4c3)=C3SC=CS3)cc2)c(Cl)c(Cl)c(c1Cl)[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: 17.411 ± 0.003 Å
• b: 7.9517 ± 0.0016 Å
• c: 30.177 ± 0.006 Å
• α: 90°
• β: 103.588 ± 0.004°
• γ: 90°
• Cell volume: 4061 ± 1.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.2193
• Residual factor for significantly intense reflections: 0.0614
• Weighted residual factors for significantly intense reflections: 0.1036
• Weighted residual factors for all reflections included in the refinement: 0.1457
• Goodness-of-fit parameter for all reflections included in the refinement: 0.917
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No