Information card for entry 4129353

Structure parameters

• Formula: C62 H62 B Cl F25 N Si2 Ti
• Calculated formula: C62 H62 B Cl F25 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: 27.6821 ± 0.0006 Å
• b: 27.6929 ± 0.0007 Å
• c: 34.0662 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 26115.1 ± 1.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• Space group number: 37
• Hermann-Mauguin space group symbol: C c c 2
• Hall space group symbol: C 2 -2c
• Residual factor for all reflections: 0.0994
• Residual factor for significantly intense reflections: 0.0991
• Weighted residual factors for significantly intense reflections: 0.3063
• Weighted residual factors for all reflections included in the refinement: 0.3078
• Goodness-of-fit parameter for all reflections included in the refinement: 1.598
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No