Information card for entry 4129354

Structure parameters

• Formula: C56 H57 B F24 N Si2 Ti
• Calculated formula: C56 H57 B F24 N Si2 Ti
• Title of publication: Ammonia synthesis by hydrogenolysis of titanium-nitrogen bonds using proton coupled electron transfer.
• Authors of publication: Pappas, Iraklis; Chirik, Paul J.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2015
• Journal volume: 137
• Journal issue: 10
• Pages of publication: 3498 - 3501
• a: 13.9923 ± 0.0009 Å
• b: 14.352 ± 0.0009 Å
• c: 14.8495 ± 0.0008 Å
• α: 96.383 ± 0.002°
• β: 92.742 ± 0.002°
• γ: 95.117 ± 0.002°
• Cell volume: 2946.7 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.096
• Residual factor for significantly intense reflections: 0.0795
• Weighted residual factors for significantly intense reflections: 0.1982
• Weighted residual factors for all reflections included in the refinement: 0.2237
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No