Information card for entry 2011578

Structure parameters

• Chemical name: Tris(1,3-di-t-butyl-propane-1,3-dionato)(4-dimethylaminopyridine)samarium(III)
• Formula: C40 H67 N2 O6 Sm
• Calculated formula: C40 H67 N2 O6 Sm
• SMILES: [Sm]123(OC(=C[C@H](O1)C(C)(C)C)C(C)(C)C)(OC(=C[C@@H](O2)C(C)(C)C)C(C)(C)C)(O[C@@H](C=C(O3)C(C)(C)C)C(C)(C)C)[n]1ccc(N(C)C)cc1
• Title of publication: Two isostructural triboluminescent lanthanide complexes
• Authors of publication: Clegg, William; Sage, Ian; Oswald, Iain; Brough, Peter; Bourhill, Grant
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2000
• Journal volume: 56
• Journal issue: 11
• Pages of publication: 1323 - 1325
• a: 10.9846 ± 0.0005 Å
• b: 18.9758 ± 0.0008 Å
• c: 11.0865 ± 0.0005 Å
• α: 90°
• β: 110.833 ± 0.002°
• γ: 90°
• Cell volume: 2159.8 ± 0.17 ų
• Cell temperature: 160 ± 2 K
• Ambient diffraction temperature: 160 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.037
• Residual factor for significantly intense reflections: 0.026
• Weighted residual factors for all reflections included in the refinement: 0.047
• Goodness-of-fit parameter for all reflections included in the refinement: 0.938
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes