Information card for entry 7061771

Structure parameters

• Formula: C20 H21 Cl4 Fe N4 O2 S
• Calculated formula: C20 H21 Cl4 Fe N4 O2 S
• SMILES: [Fe]1234(Oc5c(Cl)cc(Cl)cc5C[NH]2CCC[NH]3CC[NH]4Cc2cc(Cl)cc(Cl)c2O1)N=C=S
• 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: 7.4978 ± 0.0011 Å
• b: 11.2446 ± 0.0015 Å
• c: 27.19 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2292.4 ± 0.5 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 7
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0477
• Residual factor for significantly intense reflections: 0.0379
• Weighted residual factors for significantly intense reflections: 0.0795
• Weighted residual factors for all reflections included in the refinement: 0.0841
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No