Information card for entry 7056697

Structure parameters

• Formula: C46 H39 Cl2 Co N2 O3 Pd S
• Calculated formula: C46 H39 Cl2 Co N2 O3 Pd S
• SMILES: [Pd]12([c]34[Co]56789%10([C]%11(=[C]6([C]5(=[C]7%11c5ccccc5)c5ccccc5)c5ccccc5)c5ccccc5)[c]3([cH]9[cH]8[cH]4%10)C(=O)N2c2c([S]1C)cccc2)[N]#CC.ClCCl.OC(=O)C
• 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: 11.285 ± 0.019 Å
• b: 13.21 ± 0.02 Å
• c: 15.82 ± 0.03 Å
• α: 98.5 ± 0.02°
• β: 97.19 ± 0.04°
• γ: 107.13 ± 0.03°
• Cell volume: 2193 ± 6 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0566
• Residual factor for significantly intense reflections: 0.0426
• Weighted residual factors for significantly intense reflections: 0.1035
• Weighted residual factors for all reflections included in the refinement: 0.1112
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No