Information card for entry 4125911

Structure parameters

• Formula: C28 H53 B F4 N2 O3 P2 Ru
• Calculated formula: C28 H53 B F4 N2 O3 P2 Ru
• SMILES: [Ru]123([P](C(C)(C)C)(C(C)(C)C)CC[N]2=CC[P]1(C(C)(C)C)C(C)(C)C)([NH3])[O]=C(O3)c1ccc(OC)cc1.[B](F)(F)(F)[F-]
• Title of publication: Ammonia Synthesis from a Pincer Ruthenium Nitride via Metal-Ligand Cooperative Proton-Coupled Electron Transfer.
• Authors of publication: Lindley, Brian M.; Bruch, Quinton J.; White, Peter S.; Hasanayn, Faraj; Miller, Alexander J. M.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• Journal volume: 139
• Journal issue: 15
• Pages of publication: 5305 - 5308
• a: 9.2072 ± 0.0002 Å
• b: 13.6297 ± 0.0003 Å
• c: 16.4432 ± 0.0003 Å
• α: 113.178 ± 0.0013°
• β: 100.015 ± 0.0015°
• γ: 92.847 ± 0.0015°
• Cell volume: 1852.06 ± 0.07 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0402
• Residual factor for significantly intense reflections: 0.0334
• Weighted residual factors for significantly intense reflections: 0.081
• Weighted residual factors for all reflections included in the refinement: 0.0842
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No