Information card for entry 4124133

Structure parameters

• Formula: C60 H96 K N3 O7 P2 Ti
• Calculated formula: C60 H96 K N3 O7 P2 Ti
• SMILES: [Ti]12([P](c3c(N1c1c(cc(cc1C)C)C)ccc(c3)C)(C(C)C)C(C)C)([P](c1c(N2c2c(cc(cc2C)C)C)ccc(c1)C)(C(C)C)C(C)C)#[N][K]12345[O]6CC[O]1CC[O]2CC[O]3CC[O]4CC[O]5CC6.O(CC)CC
• Title of publication: Mononuclear and Terminally Bound Titanium Nitrides.
• Authors of publication: Carroll, Maria E.; Pinter, Balazs; Carroll, Patrick J.; Mindiola, Daniel J.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2015
• Journal volume: 137
• Journal issue: 28
• Pages of publication: 8884 - 8887
• a: 22.0861 ± 0.0006 Å
• b: 12.2813 ± 0.0003 Å
• c: 23.1272 ± 0.0005 Å
• α: 90°
• β: 103.379 ± 0.001°
• γ: 90°
• Cell volume: 6102.9 ± 0.3 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 K
• Number of distinct elements: 7
• 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: 0.0937
• Residual factor for significantly intense reflections: 0.0576
• Weighted residual factors for significantly intense reflections: 0.1407
• Weighted residual factors for all reflections included in the refinement: 0.1663
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No