Information card for entry 4305605

Structure parameters

• Formula: C26 H46 B2 Cl6 Fe N12 O6 S18
• Calculated formula: C26 H46 B2 Cl6 Fe N12 O6 S18
• SMILES: [BH](N1C(=S)SC=N1)(N1C(=S)SC=N1)N1C(=S)SC=N1.[O]([Fe]([O]=S(C)C)([O]=S(C)C)([O]=S(C)C)([O]=S(C)C)[O]=S(C)C)=S(C)C.ClC(Cl)Cl.[BH](N1C(=S)SC=N1)(N1C(=S)SC=N1)N1C(=S)SC=N1.C(Cl)(Cl)Cl
• 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: 12.0552 ± 0.0002 Å
• b: 12.497 ± 0.0002 Å
• c: 13.3489 ± 0.0002 Å
• α: 116.008 ± 0.001°
• β: 94.485 ± 0.001°
• γ: 115.047 ± 0.001°
• Cell volume: 1549.09 ± 0.05 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0223
• Residual factor for significantly intense reflections: 0.0221
• Weighted residual factors for significantly intense reflections: 0.0553
• Weighted residual factors for all reflections included in the refinement: 0.0555
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No