Information card for entry 4128219

Structure parameters

• Formula: C54 H94 N2 Si4 Ti4
• Calculated formula: C54 H94 N2 Si4 Ti4
• SMILES: [c]12([c]3([c]4([c]5([c]1(C)[Ti]16789%102345[H][Ti]2345%11%127(N6[Ti]67%13%14%15%169%12([c]9([c]%14([c]%13([c]7([c]69C)C)C)C)[Si](C)(C)C)([H][Ti]679%12%10%16([H]1)(N8%15)[c]1([c]6([c]7([c]9([c]%121C)C)C)C)[Si](C)(C)C)[H]4)[c]1([c]2(C)[c]5([c]%11([c]31C)C)C)[Si](C)(C)C)C)C)C)[Si](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: 23.454 ± 0.007 Å
• b: 11.71 ± 0.003 Å
• c: 23.712 ± 0.007 Å
• α: 90°
• β: 110.676 ± 0.012°
• γ: 90°
• Cell volume: 6093 ± 3 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 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: 0.1105
• Residual factor for significantly intense reflections: 0.0695
• Weighted residual factors for significantly intense reflections: 0.1808
• Weighted residual factors for all reflections included in the refinement: 0.2101
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No