Information card for entry 7023768

Structure parameters

• Formula: C24 H40 B2 K N20 Na O2 S6
• Calculated formula: C24 H40 B2 K N20 Na O2 S6
• SMILES: [BH](N1C(=S)N(C=N1)C)(N1C(=S)N(C=N1)C)N1C(=S)N(C=N1)C.O=CN(C)C.[BH](N1C(=S)N(C=N1)C)(N1C(=S)N(C=N1)C)N1C(=S)N(C=N1)C.O=CN(C)C.[K+].[Na+]
• 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: 10.4389 ± 0.0001 Å
• b: 10.5802 ± 0.0001 Å
• c: 10.6206 ± 0.0001 Å
• α: 93.3316 ± 0.0006°
• β: 96.2652 ± 0.0006°
• γ: 116.481 ± 0.0007°
• Cell volume: 1036.12 ± 0.018 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: 0.0303
• Residual factor for significantly intense reflections: 0.0259
• Weighted residual factors for significantly intense reflections: 0.066
• Weighted residual factors for all reflections included in the refinement: 0.068
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No