Information card for entry 7222308

Structure parameters

• Formula: C102 H153 Cl3 N6 O6 Sm2
• Calculated formula: C102 H153 Cl3 N6 O6 Sm2
• SMILES: [Sm]12345[Cl][Sm]([Cl]1)([Cl]2)(Oc1c(CN2CCC[N+](Cc6c(O3)c(cc(c6)C(C)(C)C)C(C)(C)C)=C2)cc(cc1C(C)(C)C)C(C)(C)C)(Oc1c(C[N+]2=CN(Cc3c(O5)c(cc(c3)C(C)(C)C)C(C)(C)C)CCC2)cc(cc1C(C)(C)C)C(C)(C)C)Oc1c(CN2CCC[N+](Cc3c(O4)c(cc(c3)C(C)(C)C)C(C)(C)C)=C2)cc(cc1C(C)(C)C)C(C)(C)C
• Title of publication: Bis(phenolate) N-Heterocyclic Carbene Rare Earth Metal Complexes: Synthesis, characterization and Applications in the Polymerization of n-Hexyl Isocyanate
• Authors of publication: Zhang, min; Zhang, Jingjing; NI, Xufeng; Shen, Zhiquan
• Journal of publication: RSC Adv.
• Year of publication: 2015
• a: 18.2347 ± 0.0005 Å
• b: 18.5751 ± 0.0004 Å
• c: 21.1019 ± 0.0005 Å
• α: 75.4933 ± 0.0018°
• β: 65.628 ± 0.002°
• γ: 76.527 ± 0.002°
• Cell volume: 6234.5 ± 0.3 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170 ± 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: 0.0673
• Residual factor for significantly intense reflections: 0.0465
• Weighted residual factors for significantly intense reflections: 0.124
• Weighted residual factors for all reflections included in the refinement: 0.1355
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No