Information card for entry 4332712

Structure parameters

• Common name: 02190
• Formula: C41 H43 F9 Fe2 N8 O14 S3
• Calculated formula: C41 H43 F9 Fe2 N8 O14 S3
• SMILES: [Fe]1234(O[Fe]567([O]=C(O1)C)[N](Cc1cccc[n]51)(Cc1cccc[n]61)Cc1cccc[n]71)[N](Cc1cccc[n]21)(Cc1cccc[n]31)Cc1cccc[n]41.S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F.O.O
• Title of publication: Nonheme Oxoiron(IV) Complexes of Tris(2-pyridylmethyl)amine withcis-Monoanionic Ligands
• Authors of publication: Rohde, Jan-Uwe; Stubna, Audria; Bominaar, Emile L.; Münck, Eckard; Nam, Wonwoo; Que, Lawrence
• Journal of publication: Inorganic Chemistry
• Year of publication: 2006
• Journal volume: 45
• Journal issue: 16
• Pages of publication: 6435 - 6445
• a: 12.177 ± 0.004 Å
• b: 13.46 ± 0.005 Å
• c: 17.924 ± 0.006 Å
• α: 82.545 ± 0.006°
• β: 74.449 ± 0.006°
• γ: 65.58 ± 0.006°
• Cell volume: 2576.4 ± 1.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 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: 0.0921
• Residual factor for significantly intense reflections: 0.0564
• Weighted residual factors for significantly intense reflections: 0.1408
• Weighted residual factors for all reflections included in the refinement: 0.1562
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No