Information card for entry 4129351

Structure parameters

• Formula: C24 H44 N Si2 Ti
• Calculated formula: C24 H44 N Si2 Ti
• SMILES: [c]12([c]3([c]4([c]5([c]1(C)[Ti]16782345([c]2([c]1([c]6([c]7([c]82C)C)C)C)[Si](C)(C)C)N)C)C)C)[Si](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: 9.929 ± 0.005 Å
• b: 10.121 ± 0.005 Å
• c: 12.554 ± 0.005 Å
• α: 93.953 ± 0.005°
• β: 94.846 ± 0.005°
• γ: 90.647 ± 0.005°
• Cell volume: 1253.9 ± 1 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: 0.0272
• Residual factor for significantly intense reflections: 0.0259
• Weighted residual factors for significantly intense reflections: 0.0712
• Weighted residual factors for all reflections included in the refinement: 0.0722
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No