Information card for entry 7056705

Structure parameters

• Formula: C18 H16 Fe N3 O2.5 Pd
• Calculated formula: C18 H16 Fe N3 O2.5 Pd
• SMILES: [Pd]12(N(C(=O)[c]34[c]52[Fe]26789%103([cH]4[cH]2[cH]56)[cH]2[cH]7[cH]8[cH]9[cH]%102)c2n(=[O]1)cccc2)[N]#CC.O
• 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: 10.8 ± 0.03 Å
• b: 11.71 ± 0.03 Å
• c: 15.37 ± 0.04 Å
• α: 95.62 ± 0.04°
• β: 101.53 ± 0.04°
• γ: 103.73 ± 0.04°
• Cell volume: 1828 ± 8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0816
• Residual factor for significantly intense reflections: 0.05
• Weighted residual factors for significantly intense reflections: 0.1147
• Weighted residual factors for all reflections included in the refinement: 0.134
• Goodness-of-fit parameter for all reflections included in the refinement: 0.931
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No