Information card for entry 7030395

Structure parameters

• Formula: C85 H87 Br2 Fe N3 O4 S2
• Calculated formula: C85 H87 Br2 Fe N3 O4 S2
• SMILES: Br[Fe]12(Br)[S]=C(Nc3c(cc(cc3C(c3ccccc3)c3ccccc3)C(C)C)C(c3ccccc3)c3ccccc3)c3[n]2c(C(=[S]1)Nc1c(cc(cc1C(c1ccccc1)c1ccccc1)C(C)C)C(c1ccccc1)c1ccccc1)ccc3.O(C)CCOC.O(C)CCOC
• 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: 9.872 ± 0.003 Å
• b: 19.911 ± 0.007 Å
• c: 21.027 ± 0.007 Å
• α: 110.172 ± 0.005°
• β: 98.244 ± 0.004°
• γ: 94.284 ± 0.003°
• Cell volume: 3805 ± 2 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for significantly intense reflections: 0.0769
• Weighted residual factors for all reflections included in the refinement: 0.1811
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No