Information card for entry 7010671

Structure parameters

• Common name: [(C7H12N3)2TiCl2].toluene
• Formula: C21 H32 Cl2 N6 Ti
• Calculated formula: C21 H32 Cl2 N6 Ti
• SMILES: [Ti]12(Cl)(Cl)([N]3=C4N1CCCN4CCC3)[N]1=C3N2CCCN3CCC1.c1(ccccc1)C
• Title of publication: Titanium complexes incorporating bicyclic guanidinate ligands. Structure of a novel titanium‒aluminium complex
• Authors of publication: Coles, Martyn P.; Hitchcock, Peter B.
• Journal of publication: Journal of the Chemical Society, Dalton Transactions
• Year of publication: 2001
• Journal issue: 8
• Pages of publication: 1169
• a: 12.4604 ± 0.0006 Å
• b: 8.4351 ± 0.0006 Å
• c: 22.9507 ± 0.0015 Å
• α: 90°
• β: 104.261 ± 0.004°
• γ: 90°
• Cell volume: 2337.9 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0619
• Residual factor for significantly intense reflections: 0.0405
• Weighted residual factors for significantly intense reflections: 0.0834
• Weighted residual factors for all reflections included in the refinement: 0.0914
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No