Information card for entry 2242364

Structure parameters

• Chemical name: [1-(5-Bromo-2-oxidobenzylidene)thiosemicarbazidato](4-bromo-2-{[2-(pyridin-2-yl)hydrazinylidene]methyl}phenolato)iron(III)
• Formula: C20 H15 Br2 Fe N6 O2 S
• Calculated formula: C20 H15 Br2 Fe N6 O2 S
• SMILES: [Fe]1234(Oc5c(C=[N]2N=C(S1)N)cc(Br)cc5)Oc1ccc(Br)cc1C=[N]3Nc1[n]4cccc1
• Title of publication: A new mononuclear neutral high-spin iron(III) complex with the different tridentate ligands 5-bromosalicylaldehyde (pyridin-2-yl)hydrazone and 5-bromosalicylaldehyde thiosemicarbazone
• Authors of publication: Zhao, Yun; Shen, Xiao-Feng; Zhang, Li-Fang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2018
• Journal volume: 74
• Journal issue: 2
• Pages of publication: 252 - 255
• a: 21.145 ± 0.004 Å
• b: 14.738 ± 0.003 Å
• c: 15.471 ± 0.003 Å
• α: 90°
• β: 112.47 ± 0.03°
• γ: 90°
• Cell volume: 4455.3 ± 1.8 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 7
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0767
• Residual factor for significantly intense reflections: 0.0475
• Weighted residual factors for significantly intense reflections: 0.0947
• Weighted residual factors for all reflections included in the refinement: 0.1064
• Goodness-of-fit parameter for all reflections included in the refinement: 0.998
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes