Information card for entry 4075431

Structure parameters

• Common name: kjc0413
• Formula: C33 H36 N2 O8 Pd
• Calculated formula: C33 H36 N2 O8 Pd
• SMILES: C1(N(C=CN1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)=[Pd]12([CH](C(=O)OC)=[CH]1C(=O)OC)[CH](C(=O)OC)=[CH]2C(=O)OC
• Title of publication: Zerovalent N-Heterocyclic Carbene Complexes of Palladium and Nickel Dimethyl Fumarate: Synthesis, Structure, and Dynamic Behavior
• Authors of publication: Clement, Nicolas D.; Cavell, Kingsley J.; Ooi, Li-ling
• Journal of publication: Organometallics
• Year of publication: 2006
• Journal volume: 25
• Journal issue: 17
• Pages of publication: 4155
• a: 16.6095 ± 0.0003 Å
• b: 10.6179 ± 0.0002 Å
• c: 18.3565 ± 0.0003 Å
• α: 90°
• β: 92.297 ± 0.002°
• γ: 90°
• Cell volume: 3234.71 ± 0.1 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.059
• Residual factor for significantly intense reflections: 0.0429
• Weighted residual factors for significantly intense reflections: 0.0988
• Weighted residual factors for all reflections included in the refinement: 0.106
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No