Information card for entry 7028560

Structure parameters

• Formula: C12 H18 B N2 Na O S4
• Calculated formula: C12 H18 B N2 Na O S4
• SMILES: [BH2](N1C(SC=C1C)=S)N1C(=CSC1=S)C.[Na+].O1CCCC1
• Title of publication: Borate-based ligands with two soft heterocycle/thione groups and their sodium and bismuth complexes.
• Authors of publication: Imran, Muhammad; Neumann, Beate; Stammler, Hans-Georg; Monkowius, Uwe; Ertl, Martin; Mitzel, Norbert W.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2014
• Journal volume: 43
• Journal issue: 3
• Pages of publication: 1267 - 1278
• a: 20.9265 ± 0.0001 Å
• b: 7.7842 ± 0.00005 Å
• c: 22.813 ± 0.0001 Å
• α: 90°
• β: 113.717 ± 0.0003°
• γ: 90°
• Cell volume: 3402.3 ± 0.03 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0315
• Residual factor for significantly intense reflections: 0.0251
• Weighted residual factors for significantly intense reflections: 0.0669
• Weighted residual factors for all reflections included in the refinement: 0.0695
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No