Information card for entry 4112424

Structure parameters

• Formula: C52 H49 B Fe N P3
• Calculated formula: C52 H49 B Fe N P3
• SMILES: [Fe]12(Nc3ccc(cc3)C)[P](C[B](c3ccccc3)(C[P]1(c1ccccc1)c1ccccc1)C[P]2(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Hydrogenolysis of [PhBP3]Fe\τbN-p-tolyl: Probing the Reactivity of an Iron Imide with H2
• Authors of publication: Steven D. Brown; Jonas C. Peters
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2004
• Journal volume: 126
• Pages of publication: 4538 - 4539
• a: 10.0087 ± 0.0009 Å
• b: 14.834 ± 0.0013 Å
• c: 15.285 ± 0.0013 Å
• α: 80.11 ± 0.002°
• β: 77.925 ± 0.002°
• γ: 87.176 ± 0.002°
• Cell volume: 2186 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0776
• Residual factor for significantly intense reflections: 0.0489
• Weighted residual factors for significantly intense reflections: 0.0813
• Weighted residual factors for all reflections included in the refinement: 0.0846
• Goodness-of-fit parameter for all reflections included in the refinement: 1.956
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No