Information card for entry 4310372

Structure parameters

• Formula: C9 H20 F4 N2 Pd
• Calculated formula: C9 H20 F4 N2 Pd
• SMILES: [Pd]1([N](CC[N]1(C)C)(C)C)(C(C(F)(F)F)F)C
• Title of publication: Does α-Fluorination Affect the Structural trans-Influence and Kinetic trans-Effect of an Alkyl Ligand? Molecular Structures of Pd(TMEDA)(CH3)(RF) and a Kinetic Study of the trans to cis Isomerization of Pt(TMEDA)(CH3)2I(RF) [RF= CF2CF3, CFHCF3, CH2CF3]
• Authors of publication: Russell P. Hughes; Monique A. Meyer; Mark D. Tawa; Antony J. Ward; Alex Williamson; Arnold L. Rheingold; Lev N. Zakharov
• Journal of publication: Inorganic Chemistry
• Year of publication: 2004
• Journal volume: 43
• Pages of publication: 747 - 756
• a: 8.5809 ± 0.0006 Å
• b: 11.1727 ± 0.0007 Å
• c: 13.9548 ± 0.0009 Å
• α: 90°
• β: 104.24 ± 0.001°
• γ: 90°
• Cell volume: 1296.76 ± 0.15 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• 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: 0.0301
• Residual factor for significantly intense reflections: 0.0282
• Weighted residual factors for significantly intense reflections: 0.0728
• Weighted residual factors for all reflections included in the refinement: 0.0736
• Goodness-of-fit parameter for all reflections included in the refinement: 1.123
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No