Information card for entry 7056698

Structure parameters

• Formula: C41 H30 Co N3 O2 Pd
• Calculated formula: C41 H30 Co N3 O2 Pd
• SMILES: [Pd]12(N(C(=O)[c]34[cH]5[Co]6789%103([c]24[cH]6[cH]57)[C]2(=[C]8([C]9(=[C]%102c2ccccc2)c2ccccc2)c2ccccc2)c2ccccc2)c2n(=[O]1)cccc2)[N]#CC
• Title of publication: Borylation, silylation and selenation of C-H bonds in metal sandwich compounds by applying a directing group strategy
• Authors of publication: Deb, Mayukh; Singh, Jatinder; Mallik, Shuvadip; Hazra, Susanta; Elias, Anil J.
• Journal of publication: New J. Chem.
• Year of publication: 2017
• Journal volume: 41
• Journal issue: 23
• Pages of publication: 14528 - 14538
• a: 11.024 ± 0.011 Å
• b: 20.65 ± 0.02 Å
• c: 14.762 ± 0.011 Å
• α: 90°
• β: 97.1 ± 0.03°
• γ: 90°
• Cell volume: 3335 ± 5 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1168
• Residual factor for significantly intense reflections: 0.0498
• Weighted residual factors for significantly intense reflections: 0.0634
• Weighted residual factors for all reflections included in the refinement: 0.0749
• Goodness-of-fit parameter for all reflections included in the refinement: 0.724
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No