Information card for entry 4121192

Structure parameters

• Formula: C22 H20 Cr F N O3 Pd
• Calculated formula: C22 H20 Cr F N O3 Pd
• SMILES: [Pd]123([Cr]45678([c]9%10[cH]4[cH]5[cH]6[cH]7[c]89C2C(=C%10)C)(C3=O)(C#[O])C#[O])[N](Cc2c1cc(F)cc2)(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: 9.144 ± 0.001 Å
• b: 20.219 ± 0.001 Å
• c: 12.4097 ± 0.0009 Å
• α: 90°
• β: 119.654 ± 0.005°
• γ: 90°
• Cell volume: 1993.8 ± 0.3 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150 ± 0.1 K
• Number of distinct elements: 7
• 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: 0.0301
• Residual factor for significantly intense reflections: 0.0275
• Weighted residual factors for significantly intense reflections: 0.0819
• Weighted residual factors for all reflections included in the refinement: 0.0854
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No