Information card for entry 4064369

Structure parameters

• Chemical name: Cp*Ti(NNPh2)(NHtBu)py
• Formula: C31 H40 N4 Ti
• Calculated formula: C31 H40 N4 Ti
• SMILES: [Ti]1234(=NN(c5ccccc5)c5ccccc5)(NC(C)(C)C)([n]5ccccc5)[c]5([c]4([c]3([c]2([c]15C)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: 9.9483 ± 0.0004 Å
• b: 11.999 ± 0.0005 Å
• c: 13.5345 ± 0.0006 Å
• α: 74.7095 ± 0.0017°
• β: 70.4567 ± 0.0017°
• γ: 73.849 ± 0.002°
• Cell volume: 1436.21 ± 0.11 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: 0.1031
• Residual factor for significantly intense reflections: 0.0692
• Weighted residual factors for all reflections: 0.1099
• Weighted residual factors for significantly intense reflections: 0.0799
• Weighted residual factors for all reflections included in the refinement: 0.0799
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0742
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No