Information card for entry 7028632

Structure parameters

• Formula: C82 H112 B2 N12 Na2 O4 S6
• Calculated formula: C82 H112 B2 N12 Na2 O4 S6
• SMILES: [BH](N1C(=S)N(c2c1cccc2)C(C)(C)C)(N1C(=S)N(C(C)(C)C)c2c1cccc2)N1C(=S)N(c2c1cccc2)C(C)(C)C.[BH](N1C(=S)N(c2c1cccc2)C(C)(C)C)(N1C(=S)N(C(C)(C)C)c2c1cccc2)N1C(=S)N(c2c1cccc2)C(C)(C)C.[Na]1([O]2CCCC2)[O]2(CCCC2)[Na]([O]12CCCC2)[O]1(CCCC1)
• 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: 11.523 ± 0.005 Å
• b: 11.542 ± 0.005 Å
• c: 17.423 ± 0.008 Å
• α: 88.111 ± 0.007°
• β: 83.839 ± 0.007°
• γ: 59.901 ± 0.006°
• Cell volume: 1992.6 ± 1.5 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 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: 0.1378
• Residual factor for significantly intense reflections: 0.0802
• Weighted residual factors for significantly intense reflections: 0.165
• Weighted residual factors for all reflections included in the refinement: 0.1901
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No