Information card for entry 4072314

Structure parameters

• Chemical name: Ti(NNPh2)Cl2(py)3
• Formula: C27 H25 Cl2 N5 Ti
• Calculated formula: C27 H25 Cl2 N5 Ti
• SMILES: c1(ccccc1)N(N=[Ti]([n]1ccccc1)([n]1ccccc1)(Cl)([n]1ccccc1)Cl)c1ccccc1
• 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: 14.011 ± 0.0004 Å
• b: 19.8007 ± 0.0006 Å
• c: 9.4425 ± 0.0003 Å
• α: 90°
• β: 93.9572 ± 0.0012°
• γ: 90°
• Cell volume: 2613.36 ± 0.14 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 5
• 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: 0.0574
• Residual factor for significantly intense reflections: 0.0337
• Weighted residual factors for all reflections: 0.0538
• Weighted residual factors for significantly intense reflections: 0.0367
• Weighted residual factors for all reflections included in the refinement: 0.0367
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1086
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No