Information card for entry 7033652

Structure parameters

• Formula: C22 H18 Fe2 N2 O5 S
• Calculated formula: C22 H18 Fe2 N2 O5 S
• SMILES: [Fe]123([Fe]45([S]1c1c([C]65C=CC=C(C=[N]2CCN(C)C)[C]34=6)cccc1)(C#[O])(C#[O])C#[O])(C#[O])C#[O]
• Title of publication: Formation, reactivity and redox properties of carbon- and sulfur-bridged diiron complexes derived from dibenzothienyl Schiff bases: effect of N,N- and N,P-chelating moieties.
• Authors of publication: Santo, Kiyokazu; Hirotsu, Masakazu; Kinoshita, Isamu
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 9
• Pages of publication: 4155 - 4166
• a: 8.9068 ± 0.0006 Å
• b: 10.9384 ± 0.0007 Å
• c: 11.7013 ± 0.0008 Å
• α: 79.877 ± 0.006°
• β: 78.416 ± 0.006°
• γ: 75.903 ± 0.006°
• Cell volume: 1073.46 ± 0.13 ų
• Cell temperature: 153 K
• Ambient diffraction temperature: 153 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: 0.0608
• Residual factor for significantly intense reflections: 0.0389
• Weighted residual factors for significantly intense reflections: 0.0725
• Weighted residual factors for all reflections included in the refinement: 0.0794
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.710747 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No