Information card for entry 7030983

Structure parameters

• Formula: C21 H21 B Bi Cl2 N9 S6
• Calculated formula: C21 H21 B Bi Cl2 N9 S6
• SMILES: [Bi]12(Cl)(Cl)([S]=C3SC(=NN3[BH](N3N=C(SC3=[S]1)C)N1N=C(SC1=S)C)C)[n]1ccccc1c1[n]2cccc1.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: 8.98994 ± 0.0002 Å
• b: 11.7912 ± 0.0003 Å
• c: 15.1964 ± 0.0004 Å
• α: 93.4539 ± 0.0019°
• β: 99.5573 ± 0.0019°
• γ: 99.4185 ± 0.0018°
• Cell volume: 1560.74 ± 0.07 ų
• Cell temperature: 100.01 ± 0.1 K
• Ambient diffraction temperature: 100.01 ± 0.1 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0219
• Residual factor for significantly intense reflections: 0.0197
• Weighted residual factors for significantly intense reflections: 0.0406
• Weighted residual factors for all reflections included in the refinement: 0.0414
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No