Information card for entry 4334623

Structure parameters

• Common name: TTF-dichloro-1,3,5-triazine
• Formula: C9 H3 Cl2 N3 S4
• Calculated formula: C9 H3 Cl2 N3 S4
• SMILES: S1C(=CSC1=C1SC=CS1)c1nc(Cl)nc(Cl)n1
• 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: 7.4123 ± 0.0006 Å
• b: 7.6587 ± 0.0003 Å
• c: 23.2899 ± 0.0016 Å
• α: 90°
• β: 98.775 ± 0.005°
• γ: 90°
• Cell volume: 1306.66 ± 0.15 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0946
• Residual factor for significantly intense reflections: 0.0437
• Weighted residual factors for significantly intense reflections: 0.0736
• Weighted residual factors for all reflections included in the refinement: 0.0861
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No