Information card for entry 4064368

Structure parameters

• Chemical name: Cp*Ti(NNPh2)(NHNPh2)py
• Formula: C39 H41 N5 Ti
• Calculated formula: C39 H41 N5 Ti
• SMILES: [Ti]1234(=NN(c5ccccc5)c5ccccc5)(NN(c5ccccc5)c5ccccc5)([n]5ccccc5)[c]5([c]1([c]2([c]3([c]45C)C)C)C)C
• Title of publication: New Sandwich and Half-Sandwich Titanium Hydrazido Compounds
• Authors of publication: Selby, Jonathan D.; Feliz, Marta; Schwarz, Andrew D.; Clot, Eric; Mountford, Philip
• Journal of publication: Organometallics
• Year of publication: 2011
• Journal volume: 30
• Journal issue: 8
• Pages of publication: 2295
• a: 13.7241 ± 0.0002 Å
• b: 16.1437 ± 0.0003 Å
• c: 16.2439 ± 0.0003 Å
• α: 93.9986 ± 0.0007°
• β: 105.313 ± 0.0008°
• γ: 104.262 ± 0.0008°
• Cell volume: 3329.03 ± 0.1 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Sample thermal history: The material was crystallised at ambient temperature. A suitable crystal was cooled rapidly to 150K for single-crystal X-ray diffraction analysis.
• 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: 0.0991
• Residual factor for significantly intense reflections: 0.05
• Weighted residual factors for all reflections: 0.1032
• Weighted residual factors for significantly intense reflections: 0.0592
• Weighted residual factors for all reflections included in the refinement: 0.0592
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0916
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No