Information card for entry 2007110

Structure parameters

• Chemical name: hexacarbonyl-1κ^3^C,2κ^3^C-μ~2~-(4-methylbenz-1-al)hydrazone-1:2κ^2^N^1^- -N^1^-[5-methyl-2(2,3-η)-benzylidene-1κC^3^]-di-iron
• Formula: C22 H16 Fe2 N2 O6
• Calculated formula: C22 H16 Fe2 N2 O6
• SMILES: [Fe]12([Fe]34([N]1(/N=C/c1ccc(cc1)C)C[c]13ccc(c[c]241)C)(C#[O])(C#[O])C#[O])(C#[O])(C#[O])C#[O]
• Title of publication: An Azomethylene Carbonyliron Complex from 4,4'-Dimethylbenzaldazine, μ~2~,η^2^,σ^3^-(4-Methylbenz-1-al)hydrazone-<i>N</i>^1^-(5-methylbenzylidene)hexacarbonyldiiron
• Authors of publication: Zachara, Janusz; Zimniak, Andrzej
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1998
• Journal volume: 54
• Journal issue: 3
• Pages of publication: 353 - 355
• a: 8.839 ± 0.003 Å
• b: 13.858 ± 0.003 Å
• c: 37.155 ± 0.012 Å
• α: 90°
• β: 92.51 ± 0.03°
• γ: 90°
• Cell volume: 4547 ± 2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0525
• Residual factor for significantly intense reflections: 0.0327
• Weighted residual factors for all reflections: 0.0899
• Weighted residual factors for significantly intense reflections: 0.0741
• Weighted residual factors for all reflections included in the refinement: 0.0805
• Goodness-of-fit parameter for all reflections: 1.144
• Goodness-of-fit parameter for significantly intense reflections: 1.104
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No