Information card for entry 4121929

Structure parameters

• Formula: C56 H76 N4 Ti
• Calculated formula: C56 H76 N4 Ti
• SMILES: [Ti]1([N](=C(C(C)(C)C)C=C(N1c1c(cccc1C(C)C)C(C)C)C(C)(C)C)c1c(cccc1C(C)C)C(C)C)(N(c1ccc(cc1)C)c1ccc(cc1)C)=N.c1(ccccc1)C
• Title of publication: A nitrido salt reagent of titanium.
• Authors of publication: Thompson, Rick; Chen, Chun-Hsing; Pink, Maren; Wu, Gang; Mindiola, Daniel J.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2014
• Journal volume: 136
• Journal issue: 23
• Pages of publication: 8197 - 8200
• a: 14.5091 ± 0.0004 Å
• b: 20.5507 ± 0.0006 Å
• c: 17.6019 ± 0.0005 Å
• α: 90°
• β: 110.483 ± 0.001°
• γ: 90°
• Cell volume: 4916.6 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0611
• Residual factor for significantly intense reflections: 0.0427
• Weighted residual factors for significantly intense reflections: 0.1071
• Weighted residual factors for all reflections included in the refinement: 0.1174
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No