Information card for entry 4120978

Structure parameters

• Formula: C14 H10 F2 N6 S8
• Calculated formula: C14 H10 F2 N6 S8
• SMILES: C12=NSSC1=C(C(=S)/C(=N\SS/N=C/1C(=S)C(=C3SSN=C3N1CC)F)N2CC)F
• Title of publication: Photoinduced Solid State Conversion of a Radical σ-Dimer to a π-Radical Pair
• Authors of publication: Hoa Phan; Kristina Lekin; Stephen M. Winter; Richard T. Oakley; Michael Shatruk
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2013
• Journal volume: 135
• Pages of publication: 15674 - 15677
• a: 5.2962 ± 0.0006 Å
• b: 11.327 ± 0.0013 Å
• c: 17.3316 ± 0.0018 Å
• α: 90°
• β: 105.02 ± 0.003°
• γ: 90°
• Cell volume: 1004.2 ± 0.19 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0337
• Residual factor for significantly intense reflections: 0.029
• Weighted residual factors for significantly intense reflections: 0.0644
• Weighted residual factors for all reflections included in the refinement: 0.0662
• Goodness-of-fit parameter for all reflections included in the refinement: 1.128
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No