Information card for entry 4320254

Structure parameters

• Formula: C15 H19 B Mn N9 O3 S3
• Calculated formula: C15 H19 B Mn N9 O3 S3
• SMILES: C(#[O])[Mn]12(C#[O])(C#[O])[N]3=C(C)N(C(=S)N3[BH](N3C(=S)N(C(C)=[N]13)C)N1C(=S)N(C(C)=[N]21)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: 21.56 ± 0.008 Å
• b: 14.499 ± 0.005 Å
• c: 15.183 ± 0.006 Å
• α: 90°
• β: 105.73 ± 0.008°
• γ: 90°
• Cell volume: 4568 ± 3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.147
• Residual factor for significantly intense reflections: 0.056
• Weighted residual factors for significantly intense reflections: 0.1094
• Weighted residual factors for all reflections included in the refinement: 0.1353
• Goodness-of-fit parameter for all reflections included in the refinement: 0.794
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No