Information card for entry 7037896

Structure parameters

• Formula: C16 H44 Fe2 N4 O18
• Calculated formula: C16 H26 Fe2 N4 O18
• SMILES: C1[N]2(CC[N]34CC(=O)O[Fe]24(OC(=O)C3)([OH2])O[Fe]234([N](C1)(CC[N]2(CC(=O)O3)CC(=O)O4)C)[OH2])C.O.O.O.O.O.O.O
• Title of publication: Design and synthesis of a dinucleating ligand system with varying terminal donor functions that provides no bridging donor and its application to the synthesis of a series of Fe(III)-μ-O-Fe(III) complexes.
• Authors of publication: Strautmann, Julia Bernhardette Hildegard; Dammers, Susanne; Limpke, Thomas; Parthier, Janine; Zimmermann, Thomas Philipp; Walleck, Stephan; Heinze-Brückner, Gabriele; Stammler, Anja; Bögge, Hartmut; Glaser, Thorsten
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2016
• Journal volume: 45
• Journal issue: 8
• Pages of publication: 3340 - 3361
• a: 19.6588 ± 0.0012 Å
• b: 7.7101 ± 0.0005 Å
• c: 10.0166 ± 0.0006 Å
• α: 90°
• β: 106.519 ± 0.001°
• γ: 90°
• Cell volume: 1455.57 ± 0.16 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0456
• Residual factor for significantly intense reflections: 0.045
• Weighted residual factors for significantly intense reflections: 0.11
• Weighted residual factors for all reflections included in the refinement: 0.1102
• Goodness-of-fit parameter for all reflections included in the refinement: 1.246
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No