Information card for entry 7224990

Structure parameters

• Common name: neutral complex TMTTF_1
• Chemical name: TMTTF_1
• Formula: C26 H22 N6 S8
• Calculated formula: C26 H22 N6 S8
• SMILES: C1(=C2/C(=S)N(CC)C(=C(C#N)C#N)S2)\C(=S)N(CC)C(=C(C#N)C#N)S1.S1C(SC(=C1C)C)=C1SC(=C(S1)C)C
• Title of publication: A sulfur-rich π-electron acceptor derived from 5,5′-bithiazolidinylidene: charge-transfer complex vs. charge-transfer salt
• Authors of publication: Le Gal, Yann; Rajkumar, Mangaiyarkarasi; Vacher, Antoine; Dorcet, Vincent; Roisnel, Thierry; Fourmigué, Marc; Barrière, Frédéric; Guizouarn, Thierry; Lorcy, Dominique
• Journal of publication: CrystEngComm
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 21
• Pages of publication: 3925
• a: 7.2379 ± 0.001 Å
• b: 8.6275 ± 0.0012 Å
• c: 12.664 ± 0.002 Å
• α: 102.003 ± 0.008°
• β: 100.361 ± 0.008°
• γ: 91.428 ± 0.009°
• Cell volume: 759.3 ± 0.19 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0813
• Residual factor for significantly intense reflections: 0.061
• Weighted residual factors for significantly intense reflections: 0.1361
• Weighted residual factors for all reflections included in the refinement: 0.1464
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No