Information card for entry 4323143

Structure parameters

• Common name: [Fe(II)S2N3(PnPr)
• Chemical name: (2,12-dimethyl-3,7,11-triazatrideca-2,11-diene-1,13-dithiolato) iron II-ethanol solvent
• Formula: C12 H23 Fe N3 O S2
• Calculated formula: C14 H29 Fe N3 O S2
• Title of publication: Structural Comparison of Five-Coordinate Thiolate-Ligated MII= FeII, CoII, NiII, and ZnII Ions Wrapped in a Chiral Helical Ligand
• Authors of publication: Steven C. Shoner; Andrew M. Nienstedt; Jeffrey J. Ellison; Irene Y. Kung; David Barnhart; Julie A. Kovacs
• Journal of publication: Inorganic Chemistry
• Year of publication: 1998
• Journal volume: 37
• Pages of publication: 5721 - 5726
• a: 7.853 ± 0.002 Å
• b: 8.667 ± 0.002 Å
• c: 26.079 ± 0.005 Å
• α: 90°
• β: 90.37 ± 0.03°
• γ: 90°
• Cell volume: 1775 ± 0.7 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 283 K
• Number of distinct elements: 6
• 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: 0.0612
• Residual factor for significantly intense reflections: 0.0452
• Weighted residual factors for all reflections: 0.0903
• Weighted residual factors for significantly intense reflections: 0.0584
• Goodness-of-fit parameter for all reflections: 1.44
• Goodness-of-fit parameter for significantly intense reflections: 1.44
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No