Information card for entry 7023770

Structure parameters

• Formula: C24 H38 B2 Bi2 Cl4 N18 O2 S6
• Calculated formula: C18 H26 B2 Bi2 Cl4 N18 S6
• SMILES: [Bi]123(Cl)([S]=C4N(N=CN4C)[BH](N4N=CN(C4=[S]1)C)N1N=CN(C1=[S]2)C)[Cl][Bi]12(Cl)([S]=C4N(N=CN4C)[BH](N4N=CN(C4=[S]1)C)N1N=CN(C1=[S]2)C)[Cl]3
• Title of publication: The versatile behaviour of a novel Janus scorpionate ligand towards sodium, potassium and bismuth(iii) ions.
• 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: 2013
• Journal volume: 42
• Journal issue: 44
• Pages of publication: 15785 - 15795
• a: 10.324 ± 0.004 Å
• b: 11.303 ± 0.006 Å
• c: 11.545 ± 0.006 Å
• α: 94.49 ± 0.04°
• β: 102.35 ± 0.05°
• γ: 114.39 ± 0.03°
• Cell volume: 1177.4 ± 1.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0442
• Residual factor for significantly intense reflections: 0.0345
• Weighted residual factors for significantly intense reflections: 0.0687
• Weighted residual factors for all reflections included in the refinement: 0.0711
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No