Information card for entry 2311496

Structure parameters

• Chemical name: <i>catena</i>-Poly[bis(1,2,3-benzotriazolium) [[tetrachloridobismuth(III)]-μ-chlorido] dihydrate]
• Formula: C12 H16 Bi Cl5 N6 O2
• Calculated formula: C12 H16 Bi Cl5 N6 O2
• SMILES: [Bi](Cl)(Cl)(Cl)(Cl)[Cl][Bi](Cl)(Cl)(Cl)(Cl)Cl.O.c12ccccc1[nH]n[nH+]2.O.c12ccccc1[nH]n[nH+]2.O.c12ccccc1[nH]n[nH+]2.O.c12ccccc1[nH]n[nH+]2
• Title of publication: Synthesis, crystal structure and Hirshfeld surface analysis of a polymeric bis-muthate(III) halide complex, (C₆H₆N₃)₂[BiCl₅]·2H₂O.
• Authors of publication: Boukoum, Chaima; Aloui, Zouhaier; Ferretti, Valeria; Abid, Sonia
• Journal of publication: Acta crystallographica. Section E, Crystallographic communications
• Year of publication: 2017
• Journal volume: 73
• Journal issue: Pt 11
• Pages of publication: 1759 - 1763
• a: 19.4627 ± 0.0004 Å
• b: 13.8181 ± 0.0004 Å
• c: 7.7343 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2080.04 ± 0.09 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 36
• Hermann-Mauguin space group symbol: C m c 21
• Hall space group symbol: C 2c -2
• Residual factor for all reflections: 0.0384
• Residual factor for significantly intense reflections: 0.038
• Weighted residual factors for significantly intense reflections: 0.0953
• Weighted residual factors for all reflections included in the refinement: 0.0955
• Goodness-of-fit parameter for all reflections included in the refinement: 1.111
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No