Information card for entry 7031690

Structure parameters

• Formula: C14 H23 B2 Bi N24 O2 S6
• Calculated formula: C14 H23 B2 Bi N24 O2 S6
• SMILES: [Bi]1234([S]=C5N(N=NN5C)[BH](N5N=NN(C5=[S]1)C)N1N=NN(C1=[S]2)C)([S]=C1N(N=NN1C)[BH](N1N=NN(C1=[S]3)C)N1N=NN(C1=S)C)OC(=[O]4)C
• 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: 16.5137 ± 0.0003 Å
• b: 11.80455 ± 0.00011 Å
• c: 19.3087 ± 0.0002 Å
• α: 90°
• β: 104.413 ± 0.0014°
• γ: 90°
• Cell volume: 3645.5 ± 0.09 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0372
• Residual factor for significantly intense reflections: 0.0311
• Weighted residual factors for significantly intense reflections: 0.0802
• Weighted residual factors for all reflections included in the refinement: 0.0829
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No