Information card for entry 7025657

Structure parameters

• Formula: C64 H73 N4 Sm
• Calculated formula: C64 H73 N4 Sm
• SMILES: [Sm]1(n2c3ccc2C(C)(C)c2cc(ccc2)C(C)(C)c2n1c(cc2)C(C)(C)c1cccc(c1)C3(C)C)n1c2cc(c1)C(C)(C)c1cccc(c1)C(C)(C)c1[nH]c(cc1)C(C)(C)c1cccc(c1)C2(C)C
• Title of publication: Samarium complexes of a sigma-/pi-pyrrolide/arene based macrocyclic ligand.
• Authors of publication: Ilango, Sougandi; Vidjayacoumar, Balamurugan; Gambarotta, Sandro
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2010
• Journal volume: 39
• Journal issue: 29
• Pages of publication: 6853 - 6857
• a: 13.057 ± 0.003 Å
• b: 16.189 ± 0.003 Å
• c: 25.081 ± 0.005 Å
• α: 90°
• β: 96.507 ± 0.002°
• γ: 90°
• Cell volume: 5267.5 ± 1.9 ų
• Cell temperature: 203 ± 2 K
• Ambient diffraction temperature: 203 ± 2 K
• Number of distinct elements: 4
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0359
• Residual factor for significantly intense reflections: 0.0311
• Weighted residual factors for significantly intense reflections: 0.0712
• Weighted residual factors for all reflections included in the refinement: 0.0731
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No