Information card for entry 4320250

Structure parameters

• Formula: C24 H50 B2 N18 Na2 O6 S6
• Calculated formula: C24 H50 B2 N18 Na2 O6 S6
• SMILES: S=C1N([BH](N2C(=S)N(C(C)=[N]23)C)N2C(=S)N(C(C)=[N]24)C)[N](=C(C)N1C)[Na]3412[N]3N(C(=S)N(C)C(C)=3)[BH](N3C(=S)N(C(C)=[N]31)C)N1C(=S)N(C(C)=[N]12)C.[Na]([OH2])([OH2])([OH2])([OH2])([OH2])[OH2]
• 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: 14.6195 ± 0.0015 Å
• b: 14.6195 ± 0.0015 Å
• c: 17.5023 ± 0.0017 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 3239.6 ± 0.6 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.0301
• Residual factor for significantly intense reflections: 0.0284
• Weighted residual factors for significantly intense reflections: 0.0819
• Weighted residual factors for all reflections included in the refinement: 0.0825
• Goodness-of-fit parameter for all reflections included in the refinement: 1.117
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No