Information card for entry 4330090

Structure parameters

• Formula: C40 H34 Fe2 N12 S4
• Calculated formula: C40 H34 Fe2 N12 S4
• SMILES: [Fe]123([n]4c(cc5[n]([Fe]67([n]8c(C[N]6(C5)Cc5cccc[n]75)cccc8)(N=C=S)N=C=S)c4c4ccccc4)C[N]1(Cc1cccc[n]21)Cc1cccc[n]31)(N=C=S)N=C=S
• Title of publication: Nine Diiron(II) Complexes of Three Bis-tetradentate Pyrimidine Based Ligands with NCE (E = S, Se, BH3) Coligands
• Authors of publication: Worku A. Gobeze; Victoria A. Milway; Juan Olguín; Guy N. L. Jameson; Sally Brooker
• Journal of publication: Inorganic Chemistry
• Year of publication: 2012
• Journal volume: 51
• Pages of publication: 9056 - 9065
• a: 11.154 ± 0.004 Å
• b: 19.963 ± 0.005 Å
• c: 18.506 ± 0.004 Å
• α: 90°
• β: 99.121 ± 0.013°
• γ: 90°
• Cell volume: 4069 ± 2 ų
• Cell temperature: 92 ± 2 K
• Ambient diffraction temperature: 92 ± 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: 0.1424
• Residual factor for significantly intense reflections: 0.0988
• Weighted residual factors for significantly intense reflections: 0.1824
• Weighted residual factors for all reflections included in the refinement: 0.1988
• Goodness-of-fit parameter for all reflections included in the refinement: 1.132
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No