Information card for entry 7043008

Structure parameters

• Formula: C75 H82 Cl2 Cr2 N4 O6 Pd4
• Calculated formula: C68 H66 Cl2 Cr2 N4 O6 Pd4
• SMILES: c12ccccc1C[N](C)(C)[Pd]132C2[c]45[cH]6[cH]7[cH]8[cH]9[c]5(c5ccccc25)[Cr]346789(C1=O)(C#[O])C#[O].c12ccccc1C[N]([Pd]12[Cl][Pd]2([N](Cc3c2cccc3)(C)C)[Cl]1)(C)C.c12ccccc1C[N](C)(C)[Pd]132C2[c]45[cH]6[cH]7[cH]8[cH]9[c]5(c5ccccc25)[Cr]346789(C1=O)(C#[O])C#[O]
• 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: 9.139 ± 0.001 Å
• b: 11.832 ± 0.001 Å
• c: 15.967 ± 0.001 Å
• α: 88.424 ± 0.001°
• β: 88.469 ± 0.001°
• γ: 84.314 ± 0.001°
• Cell volume: 1716.9 ± 0.3 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150 ± 0.1 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: 0.0518
• Residual factor for significantly intense reflections: 0.0435
• Weighted residual factors for significantly intense reflections: 0.0848
• Weighted residual factors for all reflections included in the refinement: 0.0895
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No