Information card for entry 7061774

Structure parameters

• Formula: C20 H21 Cl4 Fe N4 O2 Se
• Calculated formula: C20 H21 Cl4 Fe N4 O2 Se
• SMILES: [Se]=C=N[Fe]1234Oc5c(Cl)cc(Cl)cc5C[NH]2CCC[NH]3CC[NH]4Cc2cc(Cl)cc(Cl)c2O1
• 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: 7.4706 ± 0.0007 Å
• b: 11.3083 ± 0.0011 Å
• c: 27.472 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2320.8 ± 0.4 ų
• Cell temperature: 90 K
• Ambient diffraction temperature: 90 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: 0.0769
• Residual factor for significantly intense reflections: 0.0465
• Weighted residual factors for significantly intense reflections: 0.0901
• Weighted residual factors for all reflections included in the refinement: 0.0992
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Diffraction radiation X-ray symbol: K-L~3~
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No