Information card for entry 7719900

Structure parameters

• Formula: C39 H69.99 Cl2 Fe N6 O9 S2
• Calculated formula: C38.998 H69.9923 Cl2 Fe N6 O8.998 S2
• Title of publication: Mononuclear FeII and Heterobinuclear FeIINiII Thiolate Complexes Derived from a Compartmental Hexaazadithiophenolato Ligand: Synthesis, Structure and Properties
• Authors of publication: Stephan, Vanessa; Zocher, Christian; Börner, Martin; Klose, Jennifer; Fuhrmann, Daniel; Kersting, Berthold
• Journal of publication: Dalton Transactions
• Year of publication: 2025
• a: 14.1064 ± 0.0003 Å
• b: 17.0368 ± 0.0004 Å
• c: 19.4289 ± 0.0004 Å
• α: 90°
• β: 92.671 ± 0.002°
• γ: 90°
• Cell volume: 4664.23 ± 0.18 ų
• Cell temperature: 180 K
• Ambient diffraction temperature: 180 K
• Number of distinct elements: 7
• 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: 0.0417
• Residual factor for significantly intense reflections: 0.0364
• Weighted residual factors for significantly intense reflections: 0.0962
• Weighted residual factors for all reflections included in the refinement: 0.0996
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54186 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No