Information card for entry 4320251

Structure parameters

• Formula: C25 H50 B N12 Na O4 S3
• Calculated formula: C21 H40 B N12 Na O3 S3
• SMILES: [BH](N1C(=S)N(C(C)=[N]12)C)(N1C(=S)N(C(C)=[N]13)C)N1C(=S)N(C)C(C)=[N]1[Na]23([O]=CN(C)C)([O]=CN(C)C)[O]=CN(C)C
• Title of publication: Hydridotris(thioxotriazolyl)borate (Tt), an Ambidentate (N3/S3) Tripodal Ligand. X-ray Crystal Structures of Sodium, Bismuth(III), Tin(IV), and Manganese(I) Complexes
• Authors of publication: Philip J. Bailey; Maurizio Lanfranchi; Luciano Marchiò; Simon Parsons
• Journal of publication: Inorganic Chemistry
• Year of publication: 2001
• Journal volume: 40
• Pages of publication: 5030 - 5035
• a: 13.272 ± 0.003 Å
• b: 13.272 ± 0.003 Å
• c: 11.728 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 1789.1 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 147
• Hermann-Mauguin space group symbol: P -3
• Hall space group symbol: -P 3
• Residual factor for all reflections: 0.0361
• Residual factor for significantly intense reflections: 0.0313
• Weighted residual factors for significantly intense reflections: 0.0804
• Weighted residual factors for all reflections included in the refinement: 0.0818
• Goodness-of-fit parameter for all reflections included in the refinement: 0.98
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No