Information card for entry 7037895

Structure parameters

• Formula: C46 H62 Cl6 Fe2 N4 O4
• Calculated formula: C46 H62 Cl6 Fe2 N4 O4
• SMILES: C1c2c(c(cc(c2)C)C)O[Fe]23([N]1(Cc1c(O3)c(cc(c1)C)C)CC[N]2(CC[N]1(CC[N]23Cc4c(c(cc(c4)C)C)O[Fe]13(Oc1c(C2)cc(cc1C)C)Cl)C)C)Cl.C(Cl)Cl.C(Cl)Cl
• 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: 8.571 ± 0.0005 Å
• b: 9.9468 ± 0.0006 Å
• c: 28.6201 ± 0.0016 Å
• α: 90°
• β: 95.343 ± 0.001°
• γ: 90°
• Cell volume: 2429.4 ± 0.2 ų
• Cell temperature: 183 ± 2 K
• Ambient diffraction temperature: 183 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0676
• Residual factor for significantly intense reflections: 0.0498
• Weighted residual factors for significantly intense reflections: 0.1337
• Weighted residual factors for all reflections included in the refinement: 0.1455
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No