Information card for entry 7031686

Structure parameters

• Formula: C6 H16 B N12 Na O3 S3
• Calculated formula: C6 H16 B N12 Na O3 S3
• SMILES: S=C1N(N=NN1C)[BH](N1N=NN(C1=S)C)N1N=NN(C1=S)C.[Na+].O.O.O
• Title of publication: Boron-centered soft ligands based on tetrazole units and their complexes with sodium, potassium and bismuth ions.
• Authors of publication: Imran, Muhammad; Mix, Andreas; Neumann, Beate; Stammler, Hans-Georg; Monkowius, Uwe; Bleckenwegner, Petra; Mitzel, Norbert W.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2014
• Journal volume: 43
• Journal issue: 39
• Pages of publication: 14737 - 14748
• a: 9.3355 ± 0.0002 Å
• b: 12.8329 ± 0.0003 Å
• c: 15.7966 ± 0.0003 Å
• α: 83.092 ± 0.0013°
• β: 89.0734 ± 0.0015°
• γ: 85.1892 ± 0.0011°
• Cell volume: 1872.06 ± 0.07 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0611
• Residual factor for significantly intense reflections: 0.0399
• Weighted residual factors for significantly intense reflections: 0.0959
• Weighted residual factors for all reflections included in the refinement: 0.1057
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No