Information card for entry 7056702

Structure parameters

• Formula: C45 H40 B Co N2 O3
• Calculated formula: C45 H40 B Co N2 O3
• SMILES: [Co]1234567([c]8(C(=O)Nc9ncccc9)[cH]1[cH]2[cH]3[c]48B1OC(C(O1)(C)C)(C)C)[C]1(=[C]7([C]6(=[C]51c1ccccc1)c1ccccc1)c1ccccc1)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: 11.64 ± 0.05 Å
• b: 13.37 ± 0.05 Å
• c: 13.68 ± 0.06 Å
• α: 65.93 ± 0.1°
• β: 78.53 ± 0.07°
• γ: 77.94 ± 0.07°
• Cell volume: 1885 ± 14 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 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: 0.096
• Residual factor for significantly intense reflections: 0.0529
• Weighted residual factors for significantly intense reflections: 0.0901
• Weighted residual factors for all reflections included in the refinement: 0.1025
• Goodness-of-fit parameter for all reflections included in the refinement: 0.832
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No