Information card for entry 7042114

Structure parameters

• Formula: C21 H19 Bi Br N
• Calculated formula: C21 H19 Bi Br N
• SMILES: c12ccccc1C[N]1(Cc3c(cccc3)[Bi]21Br)Cc1ccccc1
• 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: 7.5186 ± 0.0005 Å
• b: 10.6718 ± 0.0007 Å
• c: 22.47 ± 0.0016 Å
• α: 90°
• β: 94.532 ± 0.007°
• γ: 90°
• Cell volume: 1797.3 ± 0.2 ų
• Cell temperature: 110 K
• Ambient diffraction temperature: 110 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0423
• Residual factor for significantly intense reflections: 0.0339
• Weighted residual factors for significantly intense reflections: 0.0658
• Weighted residual factors for all reflections included in the refinement: 0.0686
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No