Information card for entry 7102385

Structure parameters

• Formula: C87 H103 O4.5 Ti2
• Calculated formula: C86 H88 O4.5 Ti2
• Title of publication: Selective 1,3-complexation of p-(t)Bu-calix[4]arene by [TiCp(2)Me(2)].
• Authors of publication: Petrella, Antonella J; Roberts, Nicholas K; Craig, Donald C; Raston, Colin L; Lamb, Robert N
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2004
• Journal issue: 1
• Pages of publication: 64 - 65
• a: 21.0123 ± 0.0004 Å
• b: 21.0224 ± 0.0003 Å
• c: 38.6495 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 17072.6 ± 0.5 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 41
• Hermann-Mauguin space group symbol: A b a 2
• Hall space group symbol: A 2 -2ab
• Residual factor for significantly intense reflections: 0.119
• Weighted residual factors for all reflections included in the refinement: 0.159
• Goodness-of-fit parameter for all reflections included in the refinement: 2.16
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No