Information card for entry 7043000

Structure parameters

• Formula: C25.5 H22 Cl Cr N O3 Pd
• Calculated formula: C25.5 H22 Cl Cr N O3 Pd
• SMILES: [c]123[cH]4[cH]5[cH]6[cH]7[c]81C(c1c2cccc1)[Pd]12(C(=O)[Cr]3456782(C#[O])C#[O])c2ccccc2C[N]1(C)C.C(Cl)Cl
• 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: 11.0027 ± 0.0007 Å
• b: 13.4372 ± 0.0007 Å
• c: 16.1063 ± 0.0006 Å
• α: 81.693 ± 0.003°
• β: 82.094 ± 0.003°
• γ: 76.169 ± 0.003°
• Cell volume: 2274.8 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.148
• Residual factor for significantly intense reflections: 0.0837
• Weighted residual factors for significantly intense reflections: 0.1718
• Weighted residual factors for all reflections included in the refinement: 0.2083
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No