Information card for entry 4072315

Structure parameters

• Chemical name: Ti(NNPh2)Cl2(py')3
• Formula: C39 H49 Cl2 N5 Ti
• Calculated formula: C39 H49 Cl2 N5 Ti
• Title of publication: Titanium Hydrazides Supported by Diamide-Amine and Related Ligands: A Combined Experimental and DFT Study
• Authors of publication: Selby, Jonathan D.; Manley, Catherine D.; Schwarz, Andrew D.; Clot, Eric; Mountford, Philip
• Journal of publication: Organometallics
• Year of publication: 2008
• Journal volume: 27
• Journal issue: 24
• Pages of publication: 6479
• a: 22.2899 ± 0.0002 Å
• b: 17.6264 ± 0.0002 Å
• c: 19.8028 ± 0.0002 Å
• α: 90°
• β: 91.9807 ± 0.0006°
• γ: 90°
• Cell volume: 7775.69 ± 0.14 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: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0738
• Residual factor for significantly intense reflections: 0.0397
• Weighted residual factors for all reflections: 0.07
• Weighted residual factors for significantly intense reflections: 0.0474
• Weighted residual factors for all reflections included in the refinement: 0.0474
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1118
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No