Information card for entry 7224994

Structure parameters

• Formula: C36 H40 Fe N6 S4
• Calculated formula: C36 H40 Fe N6 S4
• SMILES: [c]12([c]3(C)[Fe]4567891([c]1([c]4([c]6([c]8([c]91C)C)C)C)C)[c]2([c]5([c]37C)C)C)C.N1(C(S/C(=C\2SC(N(CC)C2=S)=C(C#N)C#N)C1=S)=C(C#N)C#N)CC
• 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: 8.6586 ± 0.0005 Å
• b: 20.4937 ± 0.0012 Å
• c: 10.9221 ± 0.0006 Å
• α: 90°
• β: 109.724 ± 0.002°
• γ: 90°
• Cell volume: 1824.38 ± 0.18 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• 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: 0.1067
• Residual factor for significantly intense reflections: 0.0937
• Weighted residual factors for significantly intense reflections: 0.2136
• Weighted residual factors for all reflections included in the refinement: 0.2203
• Goodness-of-fit parameter for all reflections included in the refinement: 1.279
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No