Information card for entry 7043004

Structure parameters

• Formula: C25 H20 Cr F N O3 Pd
• Calculated formula: C25 H20 Cr F N O3 Pd
• SMILES: c12cc(ccc1C[N](C)(C)[Pd]132C2[c]45[cH]6[cH]7[cH]8[cH]9[c]4(c4ccccc24)[Cr]356789(C1=O)(C#[O])C#[O])F
• Title of publication: Trans-Cis C-Pd-C Rearrangement in Hemichelates
• Authors of publication: Werlé, C; DOHM, Sebastian; Bailly, Corinne; Karmazin, Lydia; Ricard, Louis; Sieffert, Nicolas; pfeffer, michel; Hansen, Andreas; Grimme, Stefan; Djukic, Jean-Pierre
• Journal of publication: Dalton Trans.
• Year of publication: 2017
• a: 15.9303 ± 0.0009 Å
• b: 10.333 ± 0.0006 Å
• c: 13.6837 ± 0.0008 Å
• α: 90°
• β: 106.737 ± 0.002°
• γ: 90°
• Cell volume: 2157 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• 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: 0.0769
• Residual factor for significantly intense reflections: 0.0391
• Weighted residual factors for significantly intense reflections: 0.0649
• Weighted residual factors for all reflections included in the refinement: 0.0742
• Goodness-of-fit parameter for all reflections included in the refinement: 0.971
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No