Information card for entry 4102579

Structure parameters

• Common name: 09092a
• Formula: C26 H18 Cl6 D36 F6 Fe N10 O7 S2
• Calculated formula: C26 H18 Cl6 D36 F6 Fe N10 O7 S2
• SMILES: [Fe]123(=O)[N](CC[N]1=C(N(C([2H])([2H])[2H])C([2H])([2H])[2H])N(C([2H])([2H])[2H])C([2H])([2H])[2H])(CC[N]2=C(N(C([2H])([2H])[2H])C([2H])([2H])[2H])N(C([2H])([2H])[2H])C([2H])([2H])[2H])CC[N]3=C(N(C([2H])([2H])[2H])C([2H])([2H])[2H])N(C([2H])([2H])[2H])C([2H])([2H])[2H].S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F.C(Cl)Cl.C(Cl)Cl.C(Cl)Cl
• Title of publication: The Crystal Structure of a High-Spin Oxoiron(IV) Complex and Characterization of Its Self-Decay Pathway
• Authors of publication: Jason England; Yisong Guo; Erik R. Farquhar; Victor G. Young Jr.; Eckard Münck; Lawrence Que Jr.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2010
• Journal volume: 132
• Pages of publication: 8635 - 8644
• a: 17.844 ± 0.005 Å
• b: 12.072 ± 0.004 Å
• c: 21.601 ± 0.006 Å
• α: 90°
• β: 103.645 ± 0.004°
• γ: 90°
• Cell volume: 4522 ± 2 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 9
• 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: 0.0777
• Residual factor for significantly intense reflections: 0.0462
• Weighted residual factors for significantly intense reflections: 0.1037
• Weighted residual factors for all reflections included in the refinement: 0.1218
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No