Information card for entry 7031202

Structure parameters

• Formula: C53 H80 B N6 Na O3.5 S3
• Calculated formula: C51 H76 B N6 Na O3 S3
• SMILES: [Na]1([S]=C2N(C34CC5CC(C4)CC(C3)C5)C=CN2[BH](N2C(=[S]1)N(C=C2)C12CC3CC(C2)CC(C1)C3)N1C(=S)N(C=C1)C12CC3CC(C1)CC(C2)C3)([O]1CCCC1)([O]1CCCC1)[O]1CCCC1
• 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: 13.4039 ± 0.0013 Å
• b: 13.5804 ± 0.0013 Å
• c: 16.5744 ± 0.0016 Å
• α: 89.086 ± 0.002°
• β: 77.146 ± 0.002°
• γ: 62.065 ± 0.001°
• Cell volume: 2585 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.1606
• Residual factor for significantly intense reflections: 0.0681
• Weighted residual factors for significantly intense reflections: 0.0881
• Weighted residual factors for all reflections included in the refinement: 0.1026
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No