Information card for entry 4128220

Structure parameters

• Formula: C54 H94 N4 Si4 Ti4
• Calculated formula: C54 H94 N4 Si4 Ti4
• SMILES: [c]12([c]3([Ti]456789%102([c]1(C)[c]6([c]37C)[Si](C)(C)C)[NH]1[Ti]2367%11%12%135([NH]4[Ti]45%14%15%16%17%10%13([NH]8[Ti]8%10%13%1891%12%17([c]1([c]8([c]%10([c]%13([c]%181C)C)C)C)[Si](C)(C)C)[NH]74)[c]1([c]5([c]%14([c]%15([c]%161C)C)C)C)[Si](C)(C)C)[c]1([c]%11([c]6([c]3([c]21C)C)C)[Si](C)(C)C)C)C)C.c1ccccc1
• Title of publication: Experimental and Computational Studies of Dinitrogen Activation and Hydrogenation at a Tetranuclear Titanium Imide/Hydride Framework.
• Authors of publication: Shima, Takanori; Luo, Gen; Hu, Shaowei; Luo, Yi; Hou, Zhaomin
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• Journal volume: 141
• Journal issue: 6
• Pages of publication: 2713 - 2720
• a: 24.388 ± 0.005 Å
• b: 12.082 ± 0.002 Å
• c: 21.574 ± 0.004 Å
• α: 90°
• β: 108.838 ± 0.003°
• γ: 90°
• Cell volume: 6016.4 ± 1.9 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.109
• Residual factor for significantly intense reflections: 0.0503
• Weighted residual factors for significantly intense reflections: 0.0939
• Weighted residual factors for all reflections included in the refinement: 0.1059
• Goodness-of-fit parameter for all reflections included in the refinement: 0.827
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No