Information card for entry 7005756

Structure parameters

• Common name: NaTm from DMF/Et2O
• Formula: C27 H52 B2 N13 Na2 O7.5 S6
• Calculated formula: C27 H51 B2 N13 Na2 O7.5 S6
• SMILES: [BH](N1C(=S)N(C=C1)C)(N1C(=S)N(C=C1)C)N1C(=S)N(C=C1)C.[BH](N1C(=S)N(C=C1)C)(N1C(=S)N(C=C1)C)N1C(=S)N(C=C1)C.[Na]12([OH2][Na]([OH2])([OH2])([OH2])([OH2]1)[OH2]2)([OH2])[O]=CN(C)C
• Title of publication: The first bona-fide sodium complex of hydrotris(methimazolyl)borate: an example of sodium exhibiting a preference for sulfur over oxygen.
• Authors of publication: Biernat, Anne; Schwalbe, Matthias; Wallace, Dawn; Reglinski, John; Spicer, Mark D.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2007
• Journal issue: 22
• Pages of publication: 2242 - 2244
• a: 11.664 ± 0.005 Å
• b: 14.087 ± 0.005 Å
• c: 15.255 ± 0.005 Å
• α: 73.545 ± 0.005°
• β: 70.608 ± 0.005°
• γ: 78.101 ± 0.005°
• Cell volume: 2250 ± 1.5 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 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: 0.0485
• Residual factor for significantly intense reflections: 0.0336
• Weighted residual factors for significantly intense reflections: 0.0873
• Weighted residual factors for all reflections included in the refinement: 0.093
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No