Information card for entry 7042112

Structure parameters

• Formula: C22 H21 Bi Br N
• Calculated formula: C22 H21 Bi Br N
• SMILES: [Bi]12(Br)c3c(cccc3)C[N]2(Cc2c1cccc2)CCc1ccccc1
• Title of publication: Bismuthπ arene versus bismuthhalide coordination in heterocyclic diorganobismuth(iii) compounds with transannular N→Bi interaction.
• Authors of publication: Toma, Ana Maria; Pop, Alexandra; Silvestru, Anca; Rüffer, Tobias; Lang, Heinrich; Mehring, Michael
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2017
• Journal volume: 46
• Journal issue: 12
• Pages of publication: 3953 - 3962
• a: 27.2 ± 0.002 Å
• b: 10.1132 ± 0.0009 Å
• c: 19.7239 ± 0.0017 Å
• α: 90°
• β: 132.998 ± 0.001°
• γ: 90°
• Cell volume: 3968.2 ± 0.6 ų
• Cell temperature: 297 ± 2 K
• Ambient diffraction temperature: 297 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0862
• Residual factor for significantly intense reflections: 0.0677
• Weighted residual factors for significantly intense reflections: 0.1896
• Weighted residual factors for all reflections included in the refinement: 0.201
• Goodness-of-fit parameter for all reflections included in the refinement: 1.094
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No