Information card for entry 4121197

Structure parameters

• Formula: C29 H21 Cl4 Cr2 N O6 Pd
• Calculated formula: C29 H21 Cl4 Cr2 N O6 Pd
• SMILES: [c]123[cH]4[cH]5[cH]6[cH]7[c]81C(C(=C2)C)[Pd]12(C(=O)[Cr]3456782(C#[O])C#[O])[c]23[cH]4[cH]5[cH]6[cH]7[c]2(c2cccc[n]12)[Cr]34567(C#[O])(C#[O])C#[O].C(Cl)Cl.C(Cl)Cl
• Title of publication: Hemichelation, a Way To Stabilize Electron-Unsaturated Complexes: The Case of T-Shaped Pd and Pt Metallacycles.
• Authors of publication: Christophe Werlé; Corinne Bailly; Lydia Karmazin-Brelot; Xavier-Frédéric Le Goff; Louis Ricard; Jean-Pierre Djukic
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2013
• Journal volume: 135
• Pages of publication: 17839 - 17852
• a: 16.4518 ± 0.0006 Å
• b: 15.2154 ± 0.0006 Å
• c: 24.1031 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6033.5 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0658
• Residual factor for significantly intense reflections: 0.0471
• Weighted residual factors for significantly intense reflections: 0.0876
• Weighted residual factors for all reflections included in the refinement: 0.0965
• Goodness-of-fit parameter for all reflections included in the refinement: 1.152
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No