Information card for entry 4334625

Structure parameters

• Formula: C9 H3 Cl2 F6 N3 P S4
• Calculated formula: C9 H3 Cl2 F6 N3 P S4
• SMILES: C1=CSC(=C2SC(=CS2)c2nc(Cl)nc(Cl)n2)S1.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Tetrathiafulvalene-1,3,5-triazines as (Multi)Donor-Acceptor Systems with Tunable Charge Transfer: Structural, Photophysical, and Theoretical Investigations
• Authors of publication: Flavia Pop; François Riobé; Sabine Seifert; Thomas Cauchy; Jie Ding; Nathalie Dupont; Andreas Hauser; Marius Koch; Narcis Avarvari
• Journal of publication: Inorganic Chemistry
• Year of publication: 2013
• Journal volume: 52
• Pages of publication: 5023 - 5034
• a: 9.7138 ± 0.0007 Å
• b: 14.9137 ± 0.0009 Å
• c: 12.1657 ± 0.0006 Å
• α: 90 ± 0.004°
• β: 112.131 ± 0.005°
• γ: 90 ± 0.006°
• Cell volume: 1632.58 ± 0.18 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• 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: 0.11
• Residual factor for significantly intense reflections: 0.067
• Weighted residual factors for significantly intense reflections: 0.1666
• Weighted residual factors for all reflections included in the refinement: 0.1978
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No