Information card for entry 7030398

Structure parameters

• Formula: C124 H119 Fe N6 S2
• Calculated formula: C121 H116 Fe N6 S2
• SMILES: [Fe]12(S/C(=N\c3c(cc(cc3C(c3ccccc3)c3ccccc3)C(C)C)C(c3ccccc3)c3ccccc3)c3[n]2c(C(=N\c2c(cc(cc2C(c2ccccc2)c2ccccc2)C(C)C)C(c2ccccc2)c2ccccc2)/S1)ccc3)(C#[N]c1c(cccc1C)C)(C#[N]c1c(cccc1C)C)C#[N]c1c(cccc1C)C.c1ccccc1.c1ccccc1.CCCCC
• Title of publication: Deprotonation/protonation-driven change of the σ-donor ability of a sulfur atom in iron(ii) complexes with a thioamide SNS pincer type ligand.
• Authors of publication: Suzuki, Tatsuya; Kajita, Yuji; Masuda, Hideki
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2014
• Journal volume: 43
• Journal issue: 25
• Pages of publication: 9732 - 9739
• a: 15.521 ± 0.004 Å
• b: 19.59 ± 0.005 Å
• c: 20.683 ± 0.005 Å
• α: 107.334 ± 0.003°
• β: 108.661 ± 0.0003°
• γ: 105.322 ± 0.0014°
• Cell volume: 5219 ± 2 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 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 significantly intense reflections: 0.0706
• Weighted residual factors for all reflections included in the refinement: 0.206
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No