Information card for entry 4334624

Structure parameters

• Common name: TTF(SMe)2-dichloro-1,3,5-triazine
• Formula: C11 H7 Cl2 N3 S6
• Calculated formula: C11 H7 Cl2 N3 S6
• SMILES: S1C(=CSC1=C1SC(=C(S1)SC)SC)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: 7.0913 ± 0.0005 Å
• b: 15.9784 ± 0.0015 Å
• c: 15.2724 ± 0.0012 Å
• α: 90 ± 0.005°
• β: 94.935 ± 0.007°
• γ: 90 ± 0.007°
• Cell volume: 1724.1 ± 0.2 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: 0.1002
• Residual factor for significantly intense reflections: 0.0551
• Weighted residual factors for significantly intense reflections: 0.1041
• Weighted residual factors for all reflections included in the refinement: 0.1168
• Goodness-of-fit parameter for all reflections included in the refinement: 1.146
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No