Information card for entry 7014451

Structure parameters

• Formula: C44 H33 N9 Ti
• Calculated formula: C44 H33 N9 Ti
• SMILES: c12=Nc3c4ccccc4c4=Nc5c6ccccc6c6N=c7c8ccccc8c8N=c(c9c1cccc9)n2[Ti]([n]78)(n56)([n]34)=Nc1c(cccc1C(C)C)C(C)C
• Title of publication: Synthesis and X-ray crystal structures of imido and ureato derivatives of titanium(iv) phthalocyanine and their application in the catalytic formation of carbodiimides by metathesis from isocyanates.
• Authors of publication: Darwish, Wael; Seikel, Elisabeth; Käsmarker, Ralf; Harms, Klaus; Sundermeyer, Jörg
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2011
• Journal volume: 40
• Journal issue: 8
• Pages of publication: 1787 - 1794
• a: 10.9544 ± 0.0009 Å
• b: 17.0865 ± 0.0009 Å
• c: 19.5582 ± 0.0015 Å
• α: 90°
• β: 104.568 ± 0.006°
• γ: 90°
• Cell volume: 3543.1 ± 0.5 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 4
• 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: 0.1001
• Residual factor for significantly intense reflections: 0.0435
• Weighted residual factors for significantly intense reflections: 0.0748
• Weighted residual factors for all reflections included in the refinement: 0.0866
• Goodness-of-fit parameter for all reflections included in the refinement: 0.866
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No