Information card for entry 4064364

Structure parameters

• Chemical name: Cp*Ti(NNPh2)Cl(py)
• Formula: C27 H30 Cl N3 Ti
• Calculated formula: C27 H30 Cl N3 Ti
• SMILES: [Ti]1234(Cl)(=NN(c5ccccc5)c5ccccc5)([c]5([c]1([c]2([c]3([c]45C)C)C)C)C)[n]1ccccc1
• 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: 10.5725 ± 0.0003 Å
• b: 8.6665 ± 0.0003 Å
• c: 13.8325 ± 0.0005 Å
• α: 90°
• β: 98.0335 ± 0.0013°
• γ: 90°
• Cell volume: 1254.99 ± 0.07 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: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0584
• Residual factor for significantly intense reflections: 0.0371
• Weighted residual factors for all reflections: 0.0576
• Weighted residual factors for significantly intense reflections: 0.0409
• Weighted residual factors for all reflections included in the refinement: 0.0409
• Goodness-of-fit parameter for all reflections included in the refinement: 1.095
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No