Information card for entry 2012684

Structure parameters

• Chemical name: Tetrakis(5-tert-butylpyrazole-1κN^2^)tetrachloro-1κCl,2κ^3^Cl-μ-oxo- 1:2κ^2^O-diiron(III)
• Formula: C28 H48 Cl4 Fe2 N8 O
• Calculated formula: C28 H48 Cl4 Fe2 N8 O
• SMILES: [Fe](O[Fe](Cl)(n1[nH]c(cc1)C(C)(C)C)(n1[nH]c(cc1)C(C)(C)C)(n1[nH]c(cc1)C(C)(C)C)n1[nH]c(cc1)C(C)(C)C)(Cl)(Cl)Cl
• Title of publication: Tetrakis(5-<i>tert</i>-butylpyrazole-1κ<i>N</i>^2^)tetrachloro-1κ<i>Cl</i>,2κ^3^<i>Cl</i>-μ-oxo-1:2κ^2^<i>O</i>-diiron(III)
• Authors of publication: Liu, Xiaoming; Kilner, Colin A.; Halcrow, Malcolm A.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 5
• Pages of publication: m290 - m291
• a: 10.3075 ± 0.0001 Å
• b: 10.9284 ± 0.0001 Å
• c: 17.3424 ± 0.0002 Å
• α: 87.5556 ± 0.0004°
• β: 88.8661 ± 0.0004°
• γ: 89.3366 ± 0.0005°
• Cell volume: 1951.25 ± 0.03 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.038
• Residual factor for significantly intense reflections: 0.033
• Weighted residual factors for significantly intense reflections: 0.087
• Weighted residual factors for all reflections included in the refinement: 0.091
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes