Information card for entry 7104078

Structure parameters

• Formula: C77 H90 Cl2 O6 Ti2
• Calculated formula: C77 H89.5 Cl2 O6 Ti2
• Title of publication: Selective synthesis of conformationally restricted mono-cyclopentadienyl titanium(IV) complexes of p-tBu-calix[6]arene
• Authors of publication: Robert Norman Lamb; Donald C. Craig; Antonella J. Petrella; Colin L. Raston; Nicholas K. Roberts
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2003
• a: 13.034 ± 0.001 Å
• b: 16.744 ± 0.002 Å
• c: 19.276 ± 0.002 Å
• α: 66.479 ± 0.004°
• β: 86.395 ± 0.005°
• γ: 68.356 ± 0.005°
• Cell volume: 3568 ± 2 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for significantly intense reflections: 0.087
• Weighted residual factors for all reflections included in the refinement: 0.132
• Goodness-of-fit parameter for all reflections included in the refinement: 1.91
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No