Information card for entry 4310040

Structure parameters

• Formula: C16 H24 B Cl3 N6 S3 Zn
• Calculated formula: C16 H24 B Cl3 N6 S3 Zn
• SMILES: [Zn]12(Cl)[S]=c3n([BH](n4c(=[S]1)n(CC)cc4)n1c(=[S]2)n(CC)cc1)ccn3CC.C(Cl)Cl
• Title of publication: Barriers to Racemization in C3-Symmetric Complexes Containing the Hydrotris(2-mercapto-1-ethylimidazolyl)borate (TmEt) Ligand
• Authors of publication: Philip J. Bailey; Alice Dawson; Chiara McCormack; Stephen A. Moggach; Iain D. H. Oswald; Simon Parsons; David W. H. Rankin; Andrew Turner
• Journal of publication: Inorganic Chemistry
• Year of publication: 2005
• Journal volume: 44
• Pages of publication: 8884 - 8898
• a: 9.023 ± 0.0018 Å
• b: 10.277 ± 0.002 Å
• c: 14.641 ± 0.003 Å
• α: 90.361 ± 0.003°
• β: 91.097 ± 0.003°
• γ: 111.863 ± 0.002°
• Cell volume: 1259.6 ± 0.4 ų
• Cell temperature: 220 ± 2 K
• Ambient diffraction temperature: 220 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.043
• Residual factor for significantly intense reflections: 0.037
• Weighted residual factors for significantly intense reflections: 0.0938
• Weighted residual factors for all reflections included in the refinement: 0.0968
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No