Information card for entry 7056700

Structure parameters

• Formula: C49 H35 Co N2 O Se
• Calculated formula: C49 H35 Co N2 O Se
• SMILES: [Se]([c]12[cH]3[Co]456781([C]1(=[C]4([C]5(c4ccccc4)=[C]71c1ccccc1)c1ccccc1)c1ccccc1)[c]2(C(=O)Nc1c2ncccc2ccc1)[cH]8[cH]36)c1ccccc1
• 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: 10.27 ± 0.02 Å
• b: 16.5 ± 0.03 Å
• c: 23.24 ± 0.05 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3938 ± 13 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.1529
• Residual factor for significantly intense reflections: 0.094
• Weighted residual factors for significantly intense reflections: 0.1256
• Weighted residual factors for all reflections included in the refinement: 0.1426
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No