Information card for entry 4122861

Structure parameters

• Formula: C37 H48 B Fe N2 O2 S
• Calculated formula: C37 H48 B Fe N2 O2 S
• Title of publication: Circumventing redox chemistry: synthesis of transition metal boryl complexes from a boryl nucleophile by decarbonylation.
• Authors of publication: Frank, René; Howell, James; Tirfoin, Rémi; Dange, Deepak; Jones, Cameron; Mingos, D Michael P; Aldridge, Simon
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2014
• Journal volume: 136
• Journal issue: 44
• Pages of publication: 15730 - 15741
• a: 10.7633 ± 0.0002 Å
• b: 17.1573 ± 0.0004 Å
• c: 19.4817 ± 0.0004 Å
• α: 90°
• β: 98.4399 ± 0.0019°
• γ: 90°
• Cell volume: 3558.71 ± 0.13 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0553
• Residual factor for significantly intense reflections: 0.0493
• Weighted residual factors for all reflections: 0.1352
• Weighted residual factors for significantly intense reflections: 0.1298
• Weighted residual factors for all reflections included in the refinement: 0.1352
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9902
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No