Information card for entry 4087387

Structure parameters

• Formula: C44 H76 N2 P4 Pd2
• Calculated formula: C44 H76 N2 P4 Pd2
• SMILES: c1(ccncc1)[CH]1=[CH](c2ccc([CH]3=[CH](c4ccncc4)[Pd]3([P](CC)(CC)CC)[P](CC)(CC)CC)cc2)[Pd]1([P](CC)(CC)CC)[P](CC)(CC)CC
• Title of publication: Generation of Mono- and Bimetallic Palladium Complexes and Mechanistic Insight into an Operative Metal Ring-Walking Process
• Authors of publication: Orbach, Meital; Shankar, Sreejith; Zenkina, Olena V.; Milko, Petr; Diskin-Posner, Yael; van der Boom, Milko E.
• Journal of publication: Organometallics
• Year of publication: 2015
• Journal volume: 34
• Journal issue: 6
• Pages of publication: 1098
• a: 13.4324 ± 0.0006 Å
• b: 14.6205 ± 0.0008 Å
• c: 12.1455 ± 0.0006 Å
• α: 90°
• β: 93.81 ± 0.002°
• γ: 90°
• Cell volume: 2380 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0391
• Residual factor for significantly intense reflections: 0.0295
• Weighted residual factors for significantly intense reflections: 0.0727
• Weighted residual factors for all reflections included in the refinement: 0.0782
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No