Information card for entry 7056701

Structure parameters

• Formula: C48 H44 B Cl3 Co N O3 S
• Calculated formula: C48 H44 B Cl3 Co N O3 S
• SMILES: [Co]1234567([c]8([cH]1[cH]2[cH]3[c]48B1OC(C(O1)(C)C)(C)C)C(=O)Nc1ccccc1SC)[C]1(=[C]5([C]6(=[C]71c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1.ClC(Cl)Cl
• 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: 10.257 ± 0.002 Å
• b: 11.746 ± 0.002 Å
• c: 18.873 ± 0.004 Å
• α: 96.25 ± 0.03°
• β: 92.91 ± 0.03°
• γ: 94.13 ± 0.03°
• Cell volume: 2250.5 ± 0.8 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: 0.1639
• Residual factor for significantly intense reflections: 0.0626
• Weighted residual factors for significantly intense reflections: 0.1201
• Weighted residual factors for all reflections included in the refinement: 0.1506
• Goodness-of-fit parameter for all reflections included in the refinement: 0.776
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No