Information card for entry 4069959

Structure parameters

• Formula: C21 H18 Bi Cl3
• Calculated formula: C21 H18 Bi Cl3
• SMILES: [Bi](Cc1c(Cl)cccc1)(Cc1c(Cl)cccc1)Cc1c(Cl)cccc1
• Title of publication: Bismuth−Arene π-Interaction: A Combined Experimental and Theoretical Approach
• Authors of publication: Auer, Alexander A.; Mansfeld, Dirk; Nolde, Christoph; Schneider, Wolfgang; Schürmann, Markus; Mehring, Michael
• Journal of publication: Organometallics
• Year of publication: 2009
• Journal volume: 28
• Journal issue: 18
• Pages of publication: 5405
• a: 11.48 ± 0.002 Å
• b: 11.013 ± 0.002 Å
• c: 15.485 ± 0.003 Å
• α: 90°
• β: 91.66 ± 0.03°
• γ: 90°
• Cell volume: 1956.9 ± 0.6 ų
• Cell temperature: 173 ± 1 K
• Ambient diffraction temperature: 173 ± 1 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0773
• Residual factor for significantly intense reflections: 0.0411
• Weighted residual factors for significantly intense reflections: 0.0753
• Weighted residual factors for all reflections included in the refinement: 0.0799
• Goodness-of-fit parameter for all reflections included in the refinement: 0.86
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No