Information card for entry 1550684

Structure parameters

• Formula: C32.51 H35.44 Bi F3 N4.51 O3.49 S
• Calculated formula: C32.512 H35.44 Bi F3 N4.512 O3.488 S
• SMILES: [Bi]1([n]2ccccc2)([n]2ccccc2)C(=N\C(C)(C)C)/N(c2ccccc2)c2c1cccc2.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: 10.527 ± 0.003 Å
• b: 27.102 ± 0.011 Å
• c: 11.87 ± 0.004 Å
• α: 90°
• β: 91.991 ± 0.015°
• γ: 90°
• Cell volume: 3384 ± 2 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0303
• Residual factor for significantly intense reflections: 0.0214
• Weighted residual factors for significantly intense reflections: 0.0487
• Weighted residual factors for all reflections included in the refinement: 0.0518
• Goodness-of-fit parameter for all reflections included in the refinement: 0.942
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No