Information card for entry 7028633

Structure parameters

• Formula: C36 H46 B K N6 O4 S3
• Calculated formula: C33 H40 B K N6 O3 S3
• SMILES: [B](N1c2c(N(C1=S)C)cccc2)(N1C(=S)N(c2c1cccc2)C)(N1C(=S)N(c2c1cccc2)C)[H][K]([O]=C(C)C)([O]=C(C)C)[O]=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: 15.7585 ± 0.0012 Å
• b: 15.7585 ± 0.0012 Å
• c: 52.744 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 11343.1 ± 1.5 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 K
• Number of distinct elements: 7
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.0696
• Residual factor for significantly intense reflections: 0.044
• Weighted residual factors for significantly intense reflections: 0.1149
• Weighted residual factors for all reflections included in the refinement: 0.1237
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No