Information card for entry 7013674

Structure parameters

• Formula: C77 H132 N5 P Ti
• Calculated formula: C77 H132 N5 P Ti
• SMILES: [Ti]12(C#[N]C(C)(C)C)(N(/C(=C/C(=N/c3c(cccc3C(C)C)C(C)C)/C)C)c3c(cccc3C(C)C)C(C)C)([N](=C1CC(C)(C)C)C(C)(C)C)N(C2=Pc1c(cc(cc1C(C)(C)C)C(C)(C)C)C(C)(C)C)C(C)(C)C.CCCCC.CCCCC
• Title of publication: Phosphaazaallene and phosphinylimide complexes stemming from a terminal and four-coordinate titanium phosphinideneElectronic supplementary information (ESI) available: Complete experimental, spectroscopic, analytical, and crystallographic details for 2 and 3, as well as DFT computational details for the model complex of 1, namely (Nacnac*)Ti?PMes(Me). See http://www.rsc.org/suppdata/dt/b3/b311748k/
• Authors of publication: Basuli, Falguni; Watson, Lori A.; Huffman, John C.; Mindiola, Daniel J.
• Journal of publication: Dalton Transactions
• Year of publication: 2003
• Journal issue: 22
• Pages of publication: 4228
• a: 12.297 ± 0.002 Å
• b: 13.182 ± 0.003 Å
• c: 24.843 ± 0.005 Å
• α: 103.4 ± 0.005°
• β: 92.806 ± 0.006°
• γ: 91.863 ± 0.006°
• Cell volume: 3908.7 ± 1.3 ų
• Cell temperature: 127 ± 2 K
• Ambient diffraction temperature: 127 ± 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: 0.1241
• Residual factor for significantly intense reflections: 0.0869
• Weighted residual factors for significantly intense reflections: 0.2321
• Weighted residual factors for all reflections included in the refinement: 0.2567
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No