Information card for entry 7704534

Structure parameters

• Formula: C20 H33.5 Cl2 Fe N6.5 O8
• Calculated formula: C20 H33.5 Cl2 Fe N6.5 O8
• SMILES: [Fe]1234([N]#CC)[n]5c6C[NH]2CCC[N]21CC[N]3(CCC[NH]4Cc5ccc6)CC2.[O-]Cl(=O)(=O)=O.Cl(=O)(=O)(=O)[O-].C(#N)C
• Title of publication: Late first-row transition metal complexes of a 17-membered piperazine-based macrocyclic ligand: structures and magnetism.
• Authors of publication: Zahradníková, Eva; Herchel, Radovan; Šalitroš, Ivan; Císařová, Ivana; Drahoš, Bohuslav
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2020
• Journal volume: 49
• Journal issue: 26
• Pages of publication: 9057 - 9069
• a: 13.7424 ± 0.0004 Å
• b: 11.1169 ± 0.0003 Å
• c: 34.3592 ± 0.001 Å
• α: 90°
• β: 94.547 ± 0.001°
• γ: 90°
• Cell volume: 5232.6 ± 0.3 ų
• Cell temperature: 187 ± 2 K
• Ambient diffraction temperature: 187 ± 2 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 all reflections: 0.0531
• Residual factor for significantly intense reflections: 0.0483
• Weighted residual factors for significantly intense reflections: 0.1248
• Weighted residual factors for all reflections included in the refinement: 0.1277
• 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: No
• Has Fobs: No