Information card for entry 4305607

Structure parameters

• Formula: C42 H76 B2 Fe N20 O8 S12
• Calculated formula: C42 H76 B2 Fe N20 O8 S12
• SMILES: [BH](N1C(=S)SC(C)=N1)(N1C(=S)SC(=N1)C)N1C(=S)SC(C)=N1.C(N(C)C)=[O][Fe]([O]=CN(C)C)([O]=CN(C)C)([O]=CN(C)C)([O]=CN(C)C)[O]=CN(C)C.C(=O)N(C)C.[BH](N1C(=S)SC(C)=N1)(N1C(=S)SC(C)=N1)N1C(=S)SC(C)=N1.C(=O)N(C)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: 11.3576 ± 0.001 Å
• b: 12.2918 ± 0.0011 Å
• c: 13.7064 ± 0.0012 Å
• α: 67.851 ± 0.005°
• β: 72.618 ± 0.004°
• γ: 87.808 ± 0.006°
• Cell volume: 1685.4 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0346
• Residual factor for significantly intense reflections: 0.0292
• Weighted residual factors for significantly intense reflections: 0.0717
• Weighted residual factors for all reflections included in the refinement: 0.0738
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No