Information card for entry 4121195

Structure parameters

• Formula: C23 H23 Cr N O3 Pd
• Calculated formula: C23 H23 Cr N O3 Pd
• SMILES: [c]123[cH]4[cH]5[cH]6[cH]7[c]81C(C(=C2)C)[Pd]1(C(=O)[Cr]345678(C#[O])C#[O])c2ccccc2[C@H](C)[N]1(C)C
• 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: 9.4903 ± 0.0016 Å
• b: 13.664 ± 0.002 Å
• c: 15.769 ± 0.003 Å
• α: 90°
• β: 90.209 ± 0.004°
• γ: 90°
• Cell volume: 2044.8 ± 0.6 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.076
• Residual factor for significantly intense reflections: 0.0705
• Weighted residual factors for significantly intense reflections: 0.2075
• Weighted residual factors for all reflections included in the refinement: 0.2118
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No