Information card for entry 1564005

Structure parameters

• Formula: C18 H24 Bi2 Br2 Cl9 N3
• Calculated formula: C18 H24 Bi2 Br2 Cl9 N3
• SMILES: C[n+]1ccccc1.C[n+]1ccccc1.C[n+]1ccccc1.Cl[Bi]12(Cl)(Cl)[Cl][Bi]([Cl]1)([Cl]2)(Cl)(Cl)Cl.BrBr
• Title of publication: Hybrid chlorobismuthate(III) “trapping” Br2 unit: Crystal structure and theoretical investigation of non-covalent Cl⋯Br interactions in (1-MePy)3{[Bi2Cl9](Br2)}
• Authors of publication: Usoltsev, Andrey N.; Korobeynikov, Nikita A.; Novikov, Alexander S.; Plyusnin, Pavel E.; Fedin, Vladimir P.; Sokolov, Maxim N.; Adonin, Sergey A.
• Journal of publication: Inorganica Chimica Acta
• Year of publication: 2020
• Journal volume: 513
• Pages of publication: 119932
• a: 14.4154 ± 0.0007 Å
• b: 10.4109 ± 0.0004 Å
• c: 21.8501 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3279.2 ± 0.3 ų
• Cell temperature: 140 ± 2 K
• Ambient diffraction temperature: 140 ± 2 K
• Number of distinct elements: 6
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0466
• Residual factor for significantly intense reflections: 0.0387
• Weighted residual factors for significantly intense reflections: 0.0834
• Weighted residual factors for all reflections included in the refinement: 0.0893
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No