Information card for entry 7030396

Structure parameters

• Formula: C99 H109 Fe N3 O5.5 S2
• Calculated formula: C99 H105 Fe N3 O5.5 S2
• 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: 19.615 ± 0.003 Å
• b: 22.908 ± 0.003 Å
• c: 20.265 ± 0.003 Å
• α: 90°
• β: 108.418 ± 0.0012°
• γ: 90°
• Cell volume: 8639 ± 2 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for significantly intense reflections: 0.0719
• Weighted residual factors for all reflections included in the refinement: 0.2151
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No