Information card for entry 7037989

Structure parameters

• Formula: C54 H82 N6 O2 Sm
• Calculated formula: C54 H82 N6 O2 Sm
• SMILES: [Sm]1234(Oc5c(C(C)(C)C)cc(cc5CN5CCN(CCC[N]3(Cc3cc(cc(C(C)(C)C)c3O1)C(C)(C)C)CC[N]4(C)CCC5)C)C(C)(C)C)[n]1ccc(cc1c1[n]2ccc(c1)C)C
• Title of publication: A novel samarium(ii) complex bearing a dianionic bis(phenolate) cyclam ligand: synthesis, structure and electron-transfer reactions.
• Authors of publication: Maria, Leonor; Soares, Marina; Santos, Isabel C.; Sousa, Vânia R; Mora, Elsa; Marçalo, Joaquim; Luzyanin, Konstantin V.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2016
• Journal volume: 45
• Journal issue: 9
• Pages of publication: 3778 - 3790
• a: 17.906 ± 0.005 Å
• b: 14.892 ± 0.005 Å
• c: 21.375 ± 0.005 Å
• α: 90 ± 0.005°
• β: 104.623 ± 0.005°
• γ: 90 ± 0.005°
• Cell volume: 5515 ± 3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0852
• Residual factor for significantly intense reflections: 0.0731
• Weighted residual factors for significantly intense reflections: 0.2004
• Weighted residual factors for all reflections included in the refinement: 0.207
• Goodness-of-fit parameter for all reflections included in the refinement: 1.088
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No