Information card for entry 7021513

Structure parameters

• Formula: C21 H27 B F4 Fe N6 O S4
• Calculated formula: C21.75 H26.25 B F4 Fe N6 O0.75 S4
• Title of publication: Disulfide/thiol switches in thiosemicarbazone ligands for redox-directed iron chelation.
• Authors of publication: Chang, Tsuhen M.; Tomat, Elisa
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2013
• Journal volume: 42
• Journal issue: 22
• Pages of publication: 7846 - 7849
• a: 18.6075 ± 0.0008 Å
• b: 15.6202 ± 0.0007 Å
• c: 19.284 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5604.9 ± 0.4 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 99.99 K
• Number of distinct elements: 8
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0495
• Residual factor for significantly intense reflections: 0.0312
• Weighted residual factors for significantly intense reflections: 0.0702
• Weighted residual factors for all reflections included in the refinement: 0.0806
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No