Information card for entry 7042110

Structure parameters

• Formula: C17 H19 Bi Br N O
• Calculated formula: C17 H19 Bi Br N O
• SMILES: [Bi]12(Br)c3c(cccc3)C[N]2(Cc2c1cccc2)CCOC
• 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: 16.777 ± 0.004 Å
• b: 13.537 ± 0.004 Å
• c: 16.91 ± 0.004 Å
• α: 90°
• β: 114.416 ± 0.004°
• γ: 90°
• Cell volume: 3497 ± 1.6 ų
• Cell temperature: 297 K
• Ambient diffraction temperature: 297 K
• Number of distinct elements: 6
• 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: 0.0792
• Residual factor for significantly intense reflections: 0.0526
• Weighted residual factors for significantly intense reflections: 0.0917
• Weighted residual factors for all reflections included in the refinement: 0.0987
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No