Information card for entry 4337020

Structure parameters

• Formula: C32 H14 F4 Fe N4 S10
• Calculated formula: C32 H14 F4 Fe N4 S10
• SMILES: S1C2=C(SC(S2)=C2S[c]34[Fe]56789%10%11([cH]%12[cH]%10[c]5(S2)[cH]7[cH]%11%12)[cH]3[cH]6[cH]8[cH]49)SC1=C1SC(=C(S1)SC)SC.FC1C(C(F)=C(F)C(=C(C#N)C#N)C=1F)=C(C#N)C#N
• Title of publication: Substituent-Dependent Spin-Density Distribution and Coexistence of Fe 3d and π Spins on Ferrocene-Tetrathiafulvalene Hybrids
• Authors of publication: Tetsuro Kusamoto; Hiroshi Nishihara; Reizo Kato
• Journal of publication: Inorganic Chemistry
• Year of publication: 2013
• Journal volume: 52
• Pages of publication: 13809 - 13811
• a: 10.408 ± 0.006 Å
• b: 10.656 ± 0.007 Å
• c: 14.902 ± 0.009 Å
• α: 96.92 ± 0.012°
• β: 91.646 ± 0.012°
• γ: 93.844 ± 0.011°
• Cell volume: 1635.9 ± 1.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.176
• Residual factor for significantly intense reflections: 0.0861
• Weighted residual factors for significantly intense reflections: 0.1977
• Weighted residual factors for all reflections included in the refinement: 0.2651
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No