Information card for entry 7102342

Structure parameters

• Formula: C20 H18 Br2 N2 Pd
• Calculated formula: C20 H18 Br2 N2 Pd
• SMILES: [Pd]1(Br)(Br)[n]2ccccc2C[N]21[C@H]([C@@H]2c1ccccc1)c1ccccc1.[Pd]1(Br)(Br)[n]2ccccc2C[N]21[C@@H]([C@H]2c1ccccc1)c1ccccc1
• Title of publication: Umbrella motion in aziridines: use of simple chemical inputs to reversibly control the rate of pyramidal inversion.
• Authors of publication: Davies, Mark W; Clarke, Adam J; Clarkson, Guy J; Shipman, Michael; Tucker, James H R
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2007
• Journal issue: 47
• Pages of publication: 5078 - 5080
• a: 14.0049 ± 0.0014 Å
• b: 14.1051 ± 0.0014 Å
• c: 20.955 ± 0.002 Å
• α: 76.598 ± 0.002°
• β: 88.601 ± 0.002°
• γ: 89.842 ± 0.002°
• Cell volume: 4025.6 ± 0.7 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1402
• Residual factor for significantly intense reflections: 0.0645
• Weighted residual factors for significantly intense reflections: 0.1505
• Weighted residual factors for all reflections included in the refinement: 0.1788
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No