Information card for entry 7023767

Structure parameters

• Formula: C18 H26 B2 N18 Na2 S6
• Calculated formula: C18 H26 B2 N18 Na2 S6
• SMILES: [Na+].[BH](N1C(=S)N(C=N1)C)(N1C(=S)N(C=N1)C)N1C(=S)N(C=N1)C
• 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: 13.1216 ± 0.0003 Å
• b: 13.1216 ± 0.0003 Å
• c: 13.5926 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 2026.78 ± 0.07 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 163
• Hermann-Mauguin space group symbol: P -3 1 c
• Hall space group symbol: -P 3 2c
• Residual factor for all reflections: 0.0519
• Residual factor for significantly intense reflections: 0.0417
• Weighted residual factors for significantly intense reflections: 0.1403
• Weighted residual factors for all reflections included in the refinement: 0.1445
• Goodness-of-fit parameter for all reflections included in the refinement: 1.175
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No