Information card for entry 7043002

Structure parameters

• Formula: C33 H30 Cr N2 O3 Pd
• Calculated formula: C33 H30 Cr N2 O3 Pd
• SMILES: c12[Pd]3(C4[c]56[cH]7[cH]8[cH]9[cH]%10[c]5(c5ccccc45)[Cr]36789%10(C#[O])(C#[O])C#[O])[n]3c(c2ccc(c1)N(C)C)cc(cc3)C(C)(C)C
• 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: 12.3542 ± 0.0004 Å
• b: 20.8076 ± 0.0007 Å
• c: 12.4042 ± 0.0004 Å
• α: 90°
• β: 90.367 ± 0.001°
• γ: 90°
• Cell volume: 3188.57 ± 0.18 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• 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: 0.0433
• Residual factor for significantly intense reflections: 0.0304
• Weighted residual factors for significantly intense reflections: 0.0738
• Weighted residual factors for all reflections included in the refinement: 0.0771
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No