Information card for entry 4064167

Structure parameters

• Chemical name: Cp*Ti{MeC(NiPr)2}(NNPh2)
• Formula: C30 H42 N4 Ti
• Calculated formula: C30 H42 N4 Ti
• SMILES: [Ti]12345(=NN(c6ccccc6)c6ccccc6)([c]6([c]1([c]2([c]3([c]46C)C)C)C)C)[N](=C(N5C(C)C)C)C(C)C
• Title of publication: Reactions of Cyclopentadienyl−Amidinate Titanium Hydrazides with CO2, CS2, and Isocyanates: Ti═NαCycloaddition, Cycloaddition−Insertion, and Cycloaddition−NNR2Group Transfer Reactions
• Authors of publication: Tiong, Pei Jen; Nova, Ainara; Groom, Laura R.; Schwarz, Andrew D.; Selby, Jonathan D.; Schofield, A. Daniel; Clot, Eric; Mountford, Philip
• Journal of publication: Organometallics
• Year of publication: 2011
• Journal volume: 30
• Journal issue: 5
• Pages of publication: 1182
• a: 10.4877 ± 0.0002 Å
• b: 11.9775 ± 0.0003 Å
• c: 12.8157 ± 0.0002 Å
• α: 98.819 ± 0.0009°
• β: 111.063 ± 0.001°
• γ: 104.138 ± 0.0009°
• Cell volume: 1404.13 ± 0.05 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0672
• Residual factor for significantly intense reflections: 0.0418
• Weighted residual factors for all reflections: 0.0681
• Weighted residual factors for significantly intense reflections: 0.0487
• Weighted residual factors for all reflections included in the refinement: 0.0487
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0976
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No