Information card for entry 4129356

Structure parameters

• Formula: C62 H61 B Cl F25 N Si2 Zr
• Calculated formula: C62 H61 B Cl F25 N Si2 Zr
• 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: 19.6307 ± 0.0004 Å
• b: 19.6307 ± 0.0004 Å
• c: 34.1665 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 13166.6 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• Space group number: 114
• Hermann-Mauguin space group symbol: P -4 21 c
• Hall space group symbol: P -4 2n
• Residual factor for all reflections: 0.0568
• Residual factor for significantly intense reflections: 0.0555
• Weighted residual factors for significantly intense reflections: 0.1459
• Weighted residual factors for all reflections included in the refinement: 0.1472
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No