Information card for entry 4129355

Structure parameters

• Formula: C24 H44 Cl N Si2 Zr
• Calculated formula: C24 H44 Cl 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: 8.594 ± 0.005 Å
• b: 14.684 ± 0.005 Å
• c: 20.92 ± 0.005 Å
• α: 90°
• β: 93.886 ± 0.005°
• γ: 90°
• Cell volume: 2633.9 ± 1.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0439
• Residual factor for significantly intense reflections: 0.0375
• Weighted residual factors for significantly intense reflections: 0.0933
• Weighted residual factors for all reflections included in the refinement: 0.0994
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No