Information card for entry 7028635

Structure parameters

• Formula: C24 H22 B N6 S3 Tl
• Calculated formula: C24 H22 B N6 S3 Tl
• SMILES: [Tl]12[S]=c3n([BH](n4c(=[S]1)n(c1c4cccc1)C)n1c(=[S]2)n(c2c1cccc2)C)c1ccccc1n3C
• 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: 9.3299 ± 0.0007 Å
• b: 12.4112 ± 0.001 Å
• c: 21.2348 ± 0.0017 Å
• α: 90°
• β: 94.225 ± 0.001°
• γ: 90°
• Cell volume: 2452.2 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0869
• Residual factor for significantly intense reflections: 0.0435
• Weighted residual factors for significantly intense reflections: 0.0727
• Weighted residual factors for all reflections included in the refinement: 0.085
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No