Information card for entry 7013673

Structure parameters

• Formula: C65 H91 N4 P Ti
• Calculated formula: C65 H88.9 N4 P Ti
• 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: 11.696 ± 0.002 Å
• b: 13.078 ± 0.004 Å
• c: 20.218 ± 0.004 Å
• α: 81.562 ± 0.006°
• β: 78.932 ± 0.005°
• γ: 80.736 ± 0.005°
• Cell volume: 2973.9 ± 1.2 ų
• Cell temperature: 115 ± 2 K
• Ambient diffraction temperature: 115 ± 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: 0.1244
• Residual factor for significantly intense reflections: 0.0648
• Weighted residual factors for significantly intense reflections: 0.1421
• Weighted residual factors for all reflections included in the refinement: 0.165
• Goodness-of-fit parameter for all reflections included in the refinement: 0.916
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No