Information card for entry 2312471

Structure parameters

• Chemical name: Bis(acetonitrile)tetrakis(1-benzyl-1<i>H</i>-1,2,4-triazole-κ<i>N</i>^4^)iron(II) μ-oxido-bis[trichloridoferrate(III)] acetonitrile disolvate
• Formula: C44 H48 Cl6 Fe3 N16 O
• Calculated formula: C44 H48 Cl6 Fe3 N16 O
• Title of publication: Synthesis and crystal structure of an iron triazole complex resulting from the unexpected ligand cleavage of a triazolium carbene precursor.
• Authors of publication: Pacholski, Roman; Durka, Krzysztof; Buchalski, Piotr
• Journal of publication: Acta crystallographica. Section C, Structural chemistry
• Year of publication: 2024
• Journal volume: 80
• Journal issue: 5
• a: 8.9568 ± 0.0003 Å
• b: 12.8555 ± 0.0004 Å
• c: 12.8951 ± 0.0005 Å
• α: 116.349 ± 0.004°
• β: 91.178 ± 0.003°
• γ: 91.622 ± 0.003°
• Cell volume: 1329.09 ± 0.09 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0854
• Residual factor for significantly intense reflections: 0.0795
• Weighted residual factors for significantly intense reflections: 0.2298
• Weighted residual factors for all reflections included in the refinement: 0.2377
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes