Information card for entry 7232558

Structure parameters

• Formula: C45 H69 O3 Y
• Calculated formula: C45 H69 O3 Y
• Title of publication: Reversible temperature-induced polymorphic phase transitions of [Y(OAr)3] and [Ce(OAr)3] (Ar = 2,6-tBu2-4-MeC6H2): interconversions between pyramidal and planar geometries
• Authors of publication: Haddow, Mairi F.; Newland, Robert J.; Tegner, Bengt E.; Mansell, Stephen M.
• Journal of publication: CrystEngComm
• Year of publication: 2019
• Journal volume: 21
• Journal issue: 18
• Pages of publication: 2884
• a: 9.691 ± 0.0006 Å
• b: 25.0295 ± 0.0017 Å
• c: 45.485 ± 0.003 Å
• α: 76.182 ± 0.004°
• β: 86.604 ± 0.003°
• γ: 80.933 ± 0.003°
• Cell volume: 10577 ± 1.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1354
• Residual factor for significantly intense reflections: 0.0631
• Weighted residual factors for significantly intense reflections: 0.1284
• Weighted residual factors for all reflections included in the refinement: 0.1513
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No