Information card for entry 7031203

Structure parameters

• Formula: C37 H66 B N6 Na O4 S3
• Calculated formula: C37 H66 B N6 Na O4 S3
• SMILES: [Na]1([O]2CCCC2)([O]2CCCC2)([O]2CCCC2)[S]=C2N([BH](N3C(=[S]1)N(C=C3)C(C)(C)C)N1C(=S)N(C=C1)C(C)(C)C)C=CN2C(C)(C)C.O1CCCC1
• Title of publication: Molecular structures of tris(2-mercapto-1-tert-butylimidazolyl)hydroborato and tris(2-mercapto-1-adamantylimidazolyl)hydroborato sodium complexes: analysis of [Tm(R)] ligand coordination modes and conformations.
• Authors of publication: Kreider-Mueller, Ava; Rong, Yi; Owen, Jonathan S.; Parkin, Gerard
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2014
• Journal volume: 43
• Journal issue: 28
• Pages of publication: 10852 - 10865
• a: 10.2154 ± 0.001 Å
• b: 11.6483 ± 0.0012 Å
• c: 36.498 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4343 ± 0.8 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0763
• Residual factor for significantly intense reflections: 0.0573
• Weighted residual factors for significantly intense reflections: 0.1278
• Weighted residual factors for all reflections included in the refinement: 0.1379
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No