Information card for entry 4125782

Structure parameters

• Formula: C7 H F3 N2 O5 S5
• Calculated formula: C7 H F3 N2 O5 S5
• SMILES: S1SC2=C(O)C3SS[N]C=3C(=O)C2=N1.S(=O)(=O)(C(F)(F)F)[O-]
• Title of publication: The Power of Packing: Metallization of an Organic Semiconductor.
• Authors of publication: Mailman, Aaron; Leitch, Alicea A.; Yong, Wenjun; Steven, Eden; Winter, Stephen M.; Claridge, Robert C. M.; Assoud, Abdeljalil; Tse, John S.; Desgreniers, Serge; Secco, Richard A.; Oakley, Richard T.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• Journal volume: 139
• Journal issue: 6
• Pages of publication: 2180 - 2183
• a: 13.1616 ± 0.0008 Å
• b: 16.236 ± 0.001 Å
• c: 6.2846 ± 0.0004 Å
• α: 90°
• β: 95.715 ± 0.001°
• γ: 90°
• Cell volume: 1336.29 ± 0.14 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• 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: 0.0386
• Residual factor for significantly intense reflections: 0.0304
• Weighted residual factors for significantly intense reflections: 0.0688
• Weighted residual factors for all reflections included in the refinement: 0.0755
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No