Information card for entry 4064370

Structure parameters

• Chemical name: Cp2Ti(NNPh2)(py)
• Formula: C27 H25 N3 Ti
• Calculated formula: C27 H25 N3 Ti
• SMILES: [Ti]12345678(=NN(c9ccccc9)c9ccccc9)([n]9ccccc9)([cH]9[cH]4[cH]3[cH]2[cH]19)[cH]1[cH]8[cH]7[cH]6[cH]51
• 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: 29.3869 ± 0.0002 Å
• b: 16.5544 ± 0.0001 Å
• c: 36.718 ± 0.0003 Å
• α: 90°
• β: 101.174 ± 0.0004°
• γ: 90°
• Cell volume: 17524.1 ± 0.2 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0933
• Residual factor for significantly intense reflections: 0.0468
• Weighted residual factors for all reflections: 0.0711
• Weighted residual factors for significantly intense reflections: 0.0547
• Weighted residual factors for all reflections included in the refinement: 0.0547
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0791
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No