Information card for entry 7028563

Structure parameters

• Formula: C25 H32 B3 Bi Cl2 N6 S12
• Calculated formula: C25 H32 B3 Bi Cl2 N6 S12
• SMILES: [Bi]123([S]=c4scc(n4[BH2]n4c(=[S]1)scc4C)C)([S]=c1scc(n1[BH2]n1c(=[S]2)scc1C)C)[S]=c1scc(n1[BH2]n1c(=[S]3)scc1C)C.ClCCl
• 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: 21.1943 ± 0.0008 Å
• b: 9.8398 ± 0.0004 Å
• c: 21.9999 ± 0.0009 Å
• α: 90°
• β: 118.004 ± 0.002°
• γ: 90°
• Cell volume: 4050.8 ± 0.3 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: 0.0589
• Residual factor for significantly intense reflections: 0.0388
• Weighted residual factors for significantly intense reflections: 0.0813
• Weighted residual factors for all reflections included in the refinement: 0.0887
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No