Information card for entry 7224993

Structure parameters

• Formula: C16 H10 N6 S4
• Calculated formula: C16 H10 N6 S4
• SMILES: C\1(=C2\C(=S)N(CC)C(=C(C#N)C#N)S2)C(=S)N(CC)C(=C(C#N)C#N)S1
• 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: 5.3638 ± 0.0002 Å
• b: 7.2562 ± 0.0003 Å
• c: 12.7329 ± 0.0005 Å
• α: 77.773 ± 0.002°
• β: 80.204 ± 0.001°
• γ: 69.11 ± 0.001°
• Cell volume: 450.06 ± 0.03 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 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: 0.0292
• Residual factor for significantly intense reflections: 0.0261
• Weighted residual factors for significantly intense reflections: 0.0711
• Weighted residual factors for all reflections included in the refinement: 0.0747
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No