Information card for entry 7061770

Structure parameters

• Formula: C20 H21 Cl4 Fe N4 O3
• Calculated formula: C20 H21 Cl4 Fe N4 O3
• SMILES: [Fe]1234(Oc5c(Cl)cc(Cl)cc5C[NH]2CC[NH]3CCC[NH]4Cc2c(O1)c(Cl)cc(Cl)c2)N=C=O
• 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: 14.2923 ± 0.0008 Å
• b: 10.059 ± 0.0007 Å
• c: 16.1597 ± 0.0011 Å
• α: 90°
• β: 99.143 ± 0.002°
• γ: 90°
• Cell volume: 2293.7 ± 0.3 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: 0.0398
• Residual factor for significantly intense reflections: 0.0275
• Weighted residual factors for significantly intense reflections: 0.0601
• Weighted residual factors for all reflections included in the refinement: 0.0652
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No