Information card for entry 4305603

Structure parameters

• Formula: C20 H20 B2 Fe N16 S12
• Calculated formula: C20 H20 B2 Fe N16 S12
• SMILES: [BH]12N3C(=S)SC=[N]3[Fe]34([N]5=CSC(=S)N15)([N]1=CSC(=S)N21)[N]1=CSC(=S)N1[BH](N1C(=S)SC=[N]31)N1C(=S)SC=[N]41.C(#N)C.C(#N)C.C(#N)C.C(#N)C
• Title of publication: A Second-Generation Janus Scorpionate Ligand: Controlling Coordination Modes in Iron(II) Complexes by Steric Modulation
• Authors of publication: Rosalice M. Silva; Chengeto Gwengo; Sergey V. Lindeman; Mark D. Smith; Gary J. Long; Fernande Grandjean; James R. Gardinier
• Journal of publication: Inorganic Chemistry
• Year of publication: 2008
• Journal volume: 47
• Pages of publication: 7233 - 7242
• a: 13.6645 ± 0.001 Å
• b: 9.7325 ± 0.0007 Å
• c: 13.969 ± 0.001 Å
• α: 90°
• β: 91.592 ± 0.002°
• γ: 90°
• Cell volume: 1857 ± 0.2 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0825
• Residual factor for significantly intense reflections: 0.0483
• Weighted residual factors for significantly intense reflections: 0.0817
• Weighted residual factors for all reflections included in the refinement: 0.0908
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No