Information card for entry 1550683

Structure parameters

• Formula: C27.5 H24.5 Bi F3 N4.5 O3 S
• Calculated formula: C27.5 H24.5 Bi F3 N4.5 O3 S
• SMILES: [Bi]1([n]2ccccc2)([n]2ccccc2)c2c(N(C\1=N\C)c1ccccc1)cccc2.S(=O)(=O)([O-])C(F)(F)F.n1ccccc1
• Title of publication: Carbon Monoxide Insertion at a Heavy p-Block Element: Unprecedented Formation of a Cationic Bismuth Carbamoyl
• Authors of publication: Ramler, Jacqueline; Poater, Jordi; Hrisch, Florian; Ritschel, Benedikt; Fischer, Ingo; Bickelhaupt, F. Matthias; Lichtenberg, Crispin
• Journal of publication: Chemical Science
• Year of publication: 2019
• a: 17.7873 ± 0.0009 Å
• b: 19.5468 ± 0.001 Å
• c: 17.094 ± 0.0008 Å
• α: 90°
• β: 108.196 ± 0.0013°
• γ: 90°
• Cell volume: 5646.1 ± 0.5 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 7
• 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: 0.0268
• Residual factor for significantly intense reflections: 0.0202
• Weighted residual factors for significantly intense reflections: 0.0424
• Weighted residual factors for all reflections included in the refinement: 0.0444
• Goodness-of-fit parameter for all reflections included in the refinement: 0.993
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No