Information card for entry 4341395

Structure parameters

• Formula: C59 H104.5 B2 N12 O1.25 Sm
• Calculated formula: C59 H104.5 B2 N12 O1.25 Sm
• Title of publication: To Bend or Not To Bend: Experimental and Computational Studies of Structural Preference in Ln(Tp(iPr)2)2 (Ln = Sm, Tm).
• Authors of publication: Momin, Aurélien; Carter, Lee; Yang, Yi; McDonald, Robert; Essafi Née Labouille, Stéphanie; Nief, François; Del Rosal, Iker; Sella, Andrea; Maron, Laurent; Takats, Josef
• Journal of publication: Inorganic chemistry
• Year of publication: 2014
• Pages of publication: 141027132008003
• a: 13.5219 ± 0.0003 Å
• b: 20.7471 ± 0.0005 Å
• c: 24.9689 ± 0.0006 Å
• α: 83.3777 ± 0.0003°
• β: 76.4918 ± 0.0003°
• γ: 77.955 ± 0.0003°
• Cell volume: 6644.7 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0335
• Residual factor for significantly intense reflections: 0.0287
• Weighted residual factors for significantly intense reflections: 0.0783
• Weighted residual factors for all reflections included in the refinement: 0.0817
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No