Information card for entry 4119541

Structure parameters

• Formula: C54 H45 B Fe P2
• Calculated formula: C54 H45 B Fe P2
• SMILES: [Fe]1234567[P](c8ccccc8)(c8c(B(c9ccccc9[P]1(c1ccccc1)c1ccccc1)[c]14[cH]5[cH]7[cH]3[cH]2[cH]61)cccc8)c1ccccc1.c1ccccc1.c1ccccc1
• Title of publication: H-H and Si-H Bond Addition to Fe\τbNNR2 Intermediates Derived from N2
• Authors of publication: Daniel L. M. Suess; Jonas C. Peters
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2013
• Journal volume: 135
• Pages of publication: 4938 - 4941
• a: 9.8333 ± 0.0019 Å
• b: 11.167 ± 0.003 Å
• c: 19.774 ± 0.003 Å
• α: 78.661 ± 0.007°
• β: 76.78 ± 0.005°
• γ: 88.148 ± 0.008°
• Cell volume: 2072.4 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0929
• Residual factor for significantly intense reflections: 0.0505
• Weighted residual factors for significantly intense reflections: 0.1162
• Weighted residual factors for all reflections included in the refinement: 0.1311
• Goodness-of-fit parameter for all reflections included in the refinement: 0.987
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No