Information card for entry 7014450

Structure parameters

• Formula: C56 H37.5 Cl1.5 N10 O Ti
• Calculated formula: C56 H37.5 Cl1.5 N10 O Ti
• 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: 12.308 ± 0.0017 Å
• b: 12.5821 ± 0.0014 Å
• c: 16.717 ± 0.002 Å
• α: 70.981 ± 0.01°
• β: 78.757 ± 0.011°
• γ: 68.628 ± 0.01°
• Cell volume: 2270.6 ± 0.5 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1528
• Residual factor for significantly intense reflections: 0.0678
• Weighted residual factors for significantly intense reflections: 0.1075
• Weighted residual factors for all reflections included in the refinement: 0.1321
• Goodness-of-fit parameter for all reflections included in the refinement: 0.924
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No