Information card for entry 7042226

Structure parameters

• Formula: C69 H87 O30 Pr Ti6
• Calculated formula: C69 H87.63 O30 Pr Ti6
• Title of publication: Synthesis, structure and paramagnetic NMR analysis of a series of lanthanide-containing [LnTi6O3(O(i)Pr)9(salicylate)6] cages.
• Authors of publication: Li, Ning; García-Rodríguez, Raúl; Matthews, Peter D.; Luo, He-Kuan; Wright, Dominic S.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2017
• Journal volume: 46
• Journal issue: 13
• Pages of publication: 4287 - 4295
• a: 14.9478 ± 0.0006 Å
• b: 14.9478 ± 0.0006 Å
• c: 23.5581 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 4558.5 ± 0.3 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 5
• Space group number: 174
• Hermann-Mauguin space group symbol: P -6
• Hall space group symbol: P -6
• Residual factor for all reflections: 0.0879
• Residual factor for significantly intense reflections: 0.0792
• Weighted residual factors for significantly intense reflections: 0.2114
• Weighted residual factors for all reflections included in the refinement: 0.2215
• Goodness-of-fit parameter for all reflections included in the refinement: 1.132
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No