Information card for entry 7030979

Structure parameters

• Formula: C22 H26 B2 Bi Cl N14 S12
• Calculated formula: C22 H26 B2 Bi Cl N14 S12
• SMILES: [Bi]123(Cl)([S]=C4SC(=NN4[BH](N4N=C(SC4=[S]1)C)N1N=C(SC1=[S]2)C)C)[S]=C1SC(=NN1[BH](N1N=C(SC1=[S]3)C)N1N=C(SC1=S)C)C.N#CC.N#CC
• Title of publication: Synthesis, structural and photo-physical studies of bismuth(iii) complexes with Janus scorpionate and co-ligands.
• Authors of publication: Imran, Muhammad; Mix, Andreas; Neumann, Beate; Stammler, Hans-Georg; Monkowius, Uwe; Bleckenwegner, Petra; Mitzel, Norbert W.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2014
• Journal volume: 43
• Journal issue: 28
• Pages of publication: 10956 - 10968
• a: 9.5033 ± 0.0002 Å
• b: 15.4993 ± 0.0004 Å
• c: 28.4071 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4184.21 ± 0.17 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.015
• Residual factor for significantly intense reflections: 0.0145
• Weighted residual factors for significantly intense reflections: 0.0359
• Weighted residual factors for all reflections included in the refinement: 0.0361
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No