Information card for entry 7024021

Structure parameters

• Formula: C30 H40 Fe N2 S6
• Calculated formula: C30 H40 Fe N2 S6
• SMILES: C[c]12[Fe]3456789([c]1([c]8([c]6([c]24C)C)C)C)[c]1([c]9([c]7([c]5([c]31C)C)C)C)C.CCN1C(=S)S/C(=C2/SC(=S)N(CC)C2=S)C1=S
• Title of publication: A sulfur rich electron acceptor and its [Fe(Cp*)2](+) charge transfer salt with ferromagnetic interactions.
• Authors of publication: Le Gal, Yann; Bellec, Nathalie; Barrière, Frédéric; Clérac, Rodolphe; Fourmigué, Marc; Dorcet, Vincent; Roisnel, Thierry; Lorcy, Dominique
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2013
• Journal volume: 42
• Journal issue: 48
• Pages of publication: 16672 - 16675
• a: 9.3382 ± 0.0012 Å
• b: 9.6932 ± 0.0012 Å
• c: 10.4978 ± 0.0014 Å
• α: 76.994 ± 0.006°
• β: 64.923 ± 0.006°
• γ: 70.853 ± 0.006°
• Cell volume: 808.93 ± 0.19 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0519
• Residual factor for significantly intense reflections: 0.0396
• Weighted residual factors for significantly intense reflections: 0.0911
• Weighted residual factors for all reflections included in the refinement: 0.0983
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No