Information card for entry 7036187

Structure parameters

• Chemical name: 4d
• Formula: C12 H13 Br2 N3 O Pd
• Calculated formula: C12 H13 Br2 N3 O Pd
• SMILES: [Pd]1(=C2N(C=CN2c2[n]1ccc(c2)OC)CC=C)(Br)Br
• 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: 13.509 ± 0.0008 Å
• b: 7.9393 ± 0.0003 Å
• c: 13.9341 ± 0.0009 Å
• α: 90°
• β: 108.376 ± 0.006°
• γ: 90°
• Cell volume: 1418.25 ± 0.14 ų
• Cell temperature: 120.01 ± 0.11 K
• Ambient diffraction temperature: 120.01 ± 0.11 K
• Number of distinct elements: 6
• 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: 0.0828
• Residual factor for significantly intense reflections: 0.0569
• Weighted residual factors for significantly intense reflections: 0.1154
• Weighted residual factors for all reflections included in the refinement: 0.128
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No