Information card for entry 4313384

Structure parameters

• Formula: C32 H52 B2 Bi Cl6 N19 O3 S6
• Calculated formula: C32 H52 B2 Bi Cl6 N19 O3 S6
• SMILES: C(Cl)(Cl)Cl.C(Cl)(Cl)Cl.c12n([BH]3n4c(n(c(C)n4)CC)=[S][Bi]45([S]=2)([S]=c2n3nc(C)n2CC)[S]=c2n([BH](n3c(=[S]4)n(c(C)n3)CC)n3c(n(c(C)n3)CC)=[S]5)nc(C)n2CC)nc(C)n1CC.N(=O)(=O)[O-]
• Title of publication: Versatile Ligand Behavior of Hydrotris(4-ethyl-3-methyl-5-thioxo-1,2,4-triazolyl)borate. Syntheses and Crystal Structures of Cu(I) and Bi(III) Complexes
• Authors of publication: Maria Careri; Lisa Elviri; Maurizio Lanfranchi; Luciano Marchiò; Clara Mora; Maria Angela Pellinghelli
• Journal of publication: Inorganic Chemistry
• Year of publication: 2003
• Journal volume: 42
• Pages of publication: 2109 - 2114
• a: 11.382 ± 0.0016 Å
• b: 13.365 ± 0.0019 Å
• c: 19.298 ± 0.003 Å
• α: 86.003 ± 0.003°
• β: 73.505 ± 0.003°
• γ: 88.433 ± 0.002°
• Cell volume: 2807.9 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1727
• Residual factor for significantly intense reflections: 0.0527
• Weighted residual factors for significantly intense reflections: 0.0764
• Weighted residual factors for all reflections included in the refinement: 0.0973
• Goodness-of-fit parameter for all reflections included in the refinement: 0.737
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No