Information card for entry 7036184

Structure parameters

• Chemical name: 3a
• Formula: C23 H26 Br2 N6 O Pd
• Calculated formula: C23 H26 Br2 N6 O Pd
• SMILES: [Pd]1(=C2N(CC=C)C=CN2c2[n]1cccc2)(Br)=C1N(CC=C)C=CN1c1ncccc1.[Br-].OC
• Title of publication: Solid-state structure, solution-state behaviour and catalytic activity of electronically divergent C,N-chelating palladium-N-heterocyclic carbene complexes.
• Authors of publication: Chapman, Michael R.; Lake, Benjamin R. M.; Pask, Christopher M.; Nguyen, Bao N.; Willans, Charlotte E.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 36
• Pages of publication: 15938 - 15948
• a: 23.0939 ± 0.0012 Å
• b: 9.6206 ± 0.0005 Å
• c: 25.3916 ± 0.0011 Å
• α: 90°
• β: 112.426 ± 0.005°
• γ: 90°
• Cell volume: 5214.8 ± 0.5 ų
• Cell temperature: 99.9 ± 0.2 K
• Ambient diffraction temperature: 99.9 ± 0.2 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: 0.135
• Residual factor for significantly intense reflections: 0.0583
• Weighted residual factors for significantly intense reflections: 0.1148
• Weighted residual factors for all reflections included in the refinement: 0.1479
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No