Information card for entry 7061773

Structure parameters

• Formula: C19 H21 Cl4 Fe N6 O2
• Calculated formula: C19 H21 Cl4 Fe N6 O2
• SMILES: [Fe]1234(Oc5c(Cl)cc(Cl)cc5C[NH]2CCC[NH]3CC[NH]4Cc2cc(Cl)cc(Cl)c2O1)N=N#N
• Title of publication: Hexacoordinate high-spin Fe(iii) complexes composed of a pentadentate amino-type ligand and pseudohalido coligands
• Authors of publication: Mičová, Romana; Bielková, Zuzana; Rajnák, Cyril; Titiš, Ján; Gembický, Milan; Renz, Franz; Malina, Ondřej; Samoľová, Erika; Nováčiková, Jana; Boča, Roman
• Journal of publication: New Journal of Chemistry
• Year of publication: 2022
• Journal volume: 46
• Journal issue: 37
• Pages of publication: 18083 - 18089
• a: 14.316 ± 0.002 Å
• b: 9.9354 ± 0.0017 Å
• c: 16.168 ± 0.003 Å
• α: 90°
• β: 98.476 ± 0.006°
• γ: 90°
• Cell volume: 2274.5 ± 0.7 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0773
• Residual factor for significantly intense reflections: 0.0441
• Weighted residual factors for significantly intense reflections: 0.0989
• Weighted residual factors for all reflections included in the refinement: 0.1175
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No