Information card for entry 7104077

Structure parameters

• Formula: C72 H85 Cl2 O6 Ti
• Calculated formula: C72 H85 Cl2 O6 Ti
• 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: 13.871 ± 0.008 Å
• b: 16.411 ± 0.009 Å
• c: 16.474 ± 0.009 Å
• α: 81.76 ± 0.01°
• β: 69.15 ± 0.01°
• γ: 89.29 ± 0.01°
• Cell volume: 3465 ± 3 ų
• Cell temperature: 273 K
• Ambient diffraction temperature: 273 ± 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: 0.116
• Weighted residual factors for all reflections included in the refinement: 0.18
• Goodness-of-fit parameter for all reflections included in the refinement: 2.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No