Information card for entry 7033653

Structure parameters

• Formula: C31 H22 Fe2 N O4 P S
• Calculated formula: C31 H22 Fe2 N O4 P S
• SMILES: c12ccccc1C1=[C]34C(C=[N]5CC[P](c6ccccc6)(c6ccccc6)[Fe]6745(C#[O])C(=O)[Fe]36(C#[O])(C#[O])[S]27)=CC=C1
• 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: 10.492 ± 0.002 Å
• b: 10.9986 ± 0.0019 Å
• c: 12.772 ± 0.002 Å
• α: 99.418 ± 0.005°
• β: 108.249 ± 0.005°
• γ: 91.169 ± 0.003°
• Cell volume: 1376.8 ± 0.4 ų
• Cell temperature: 153 K
• Ambient diffraction temperature: 153 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0372
• Residual factor for significantly intense reflections: 0.0308
• Weighted residual factors for significantly intense reflections: 0.0695
• Weighted residual factors for all reflections included in the refinement: 0.073
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.710747 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No