Information card for entry 4129357

Structure parameters

• Formula: C24 H42 Cl Si2 Zr
• Calculated formula: C24 H42 Cl Si2 Zr
• SMILES: [c]12([c]3([c]4([c]5([c]1(C)[Zr]16782345([c]2([c]1([c]6([c]7([c]82C)C)C)C)[Si](C)(C)C)Cl)C)[Si](C)(C)C)C)C
• 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: 8.4893 ± 0.0003 Å
• b: 9.0793 ± 0.0003 Å
• c: 19.2126 ± 0.0006 Å
• α: 82.979 ± 0.001°
• β: 89.616 ± 0.001°
• γ: 64.858 ± 0.001°
• Cell volume: 1328.81 ± 0.08 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0371
• Residual factor for significantly intense reflections: 0.0278
• Weighted residual factors for significantly intense reflections: 0.0604
• Weighted residual factors for all reflections included in the refinement: 0.0635
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No