Information card for entry 4121928

Structure parameters

• Formula: C49 H67 Cl N3 Ti
• Calculated formula: C49 H67 Cl N3 Ti
• SMILES: [Ti]1(Cl)([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
• 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: 10.4355 ± 0.0008 Å
• b: 12.7315 ± 0.0009 Å
• c: 18.1717 ± 0.0013 Å
• α: 86.649 ± 0.004°
• β: 84.733 ± 0.004°
• γ: 70.149 ± 0.004°
• Cell volume: 2260.3 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.068
• Residual factor for significantly intense reflections: 0.045
• Weighted residual factors for significantly intense reflections: 0.1088
• Weighted residual factors for all reflections included in the refinement: 0.1195
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No