Information card for entry 7028634

Structure parameters

• Formula: C36 H43 B N6 S3 Tl
• Calculated formula: C36 H43 B N6 S3 Tl
• SMILES: c1ccccc1.[BH]12N3C(=[S][Tl]([S]=C4N1c1ccccc1N4C(C)(C)C)[S]=C1N2c2ccccc2N1C(C)(C)C)N(c1c3cccc1)C(C)(C)C
• Title of publication: Benzannulated tris(2-mercapto-1-imidazolyl)hydroborato ligands: tetradentate κ4-S3H binding and access to monomeric monovalent thallium in an [S3] coordination environment.
• Authors of publication: Rong, Yi; Palmer, Joshua H.; Parkin, Gerard
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2014
• Journal volume: 43
• Journal issue: 3
• Pages of publication: 1397 - 1407
• a: 17.793 ± 0.004 Å
• b: 17.793 ± 0.004 Å
• c: 20.084 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 5507 ± 2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.0833
• Residual factor for significantly intense reflections: 0.0444
• Weighted residual factors for significantly intense reflections: 0.072
• Weighted residual factors for all reflections included in the refinement: 0.079
• Goodness-of-fit parameter for all reflections included in the refinement: 0.974
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No