Information card for entry 4514978

Structure parameters

• Formula: C20 H14 N4 S2
• Calculated formula: C20 H14 N4 S2
• SMILES: C(c1ccc(cc1)SC)(C(C#N)(C#N)c1ccc(cc1)SC)(C#N)C#N
• Title of publication: Effect of Structure on the Spin Switching and Magnetic Bistability of Solid-State Aryl Dicyanomethyl Monoradicals and Diradicals.
• Authors of publication: Peterson, Joshua P.; Zhang, Rui; Winter, Arthur H.
• Journal of publication: ACS omega
• Year of publication: 2019
• Journal volume: 4
• Journal issue: 8
• Pages of publication: 13538 - 13542
• a: 7.9848 ± 0.0005 Å
• b: 10.9219 ± 0.0007 Å
• c: 10.4925 ± 0.0007 Å
• α: 90°
• β: 94.018 ± 0.004°
• γ: 90°
• Cell volume: 912.79 ± 0.1 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• 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: 0.0414
• Residual factor for significantly intense reflections: 0.0392
• Weighted residual factors for significantly intense reflections: 0.0962
• Weighted residual factors for all reflections included in the refinement: 0.0981
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No