Information card for entry 4305599

Structure parameters

• Formula: C12 H22 B N6 Na O3 S6
• Calculated formula: C12 H22 B N6 Na O3 S6
• SMILES: [BH](N1C(=S)SC(C)=[N]12)(N1C(=S)SC(C)=[N]13)N1C(=S)SC(C)=[N]1[Na]23([OH]C)([OH]C)[OH]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: 11.0116 ± 0.0003 Å
• b: 15.8601 ± 0.0004 Å
• c: 13.7977 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2409.7 ± 0.11 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 57
• Hermann-Mauguin space group symbol: P b c m
• Hall space group symbol: -P 2c 2b
• Residual factor for all reflections: 0.0303
• Residual factor for significantly intense reflections: 0.0268
• Weighted residual factors for significantly intense reflections: 0.0696
• Weighted residual factors for all reflections included in the refinement: 0.0715
• Goodness-of-fit parameter for all reflections included in the refinement: 0.975
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No