Information card for entry 7056706

Structure parameters

• Formula: C18 H17 Fe N O S
• Calculated formula: C18 H17 Fe N O S
• SMILES: [Fe]12345678([c]9([cH]2[cH]4[cH]1[cH]39)C(=O)Nc1ccccc1SC)[cH]1[cH]5[cH]8[cH]7[cH]61
• 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: 9.91 ± 0.03 Å
• b: 12.38 ± 0.03 Å
• c: 14.01 ± 0.04 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1719 ± 8 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: 0.0533
• Residual factor for significantly intense reflections: 0.0377
• Weighted residual factors for significantly intense reflections: 0.0643
• Weighted residual factors for all reflections included in the refinement: 0.0687
• Goodness-of-fit parameter for all reflections included in the refinement: 0.864
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No