Information card for entry 4131537

Structure parameters

• Formula: C34 H36 B2 Br2 P2 Zn
• Calculated formula: C34 H36 B2 Br2 P2 Zn
• SMILES: Br[Zn]1(Br)[B@]([P](C)(C)C)([B@]1([P](C)(C)C)c1c2c(cc3ccccc13)cccc2)c1c2ccccc2cc2c1cccc2
• Title of publication: Monomeric 16-Electron π-Diborene Complexes of Zn(II) and Cd(II).
• Authors of publication: Wang, Sunewang R.; Arrowsmith, Merle; Braunschweig, Holger; Dewhurst, Rian D.; Dömling, Michael; Mattock, James D.; Pranckevicius, Conor; Vargas, Alfredo
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• Journal volume: 139
• Journal issue: 31
• Pages of publication: 10661 - 10664
• a: 10.439 ± 0.002 Å
• b: 16.789 ± 0.004 Å
• c: 19.1 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3347.5 ± 1.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0433
• Residual factor for significantly intense reflections: 0.0317
• Weighted residual factors for significantly intense reflections: 0.0676
• Weighted residual factors for all reflections included in the refinement: 0.0717
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No