Information card for entry 4308243

Structure parameters

• Formula: C60 H36 F9 Fe2 N2 Nd O6 S3
• Calculated formula: C60 H36 F9 Fe2 N2 Nd O6 S3
• SMILES: c12c3cc(c[n]2[Nd]245([n]6cc(cc(c16)cc3)C#C[c]13[cH]6[cH]7[cH]8[cH]1[Fe]19%10%113678[cH]3[cH]%11[cH]%10[cH]9[cH]13)(OC(=CC(C(F)(F)F)=[O]2)c1cccs1)(OC(=CC(C(F)(F)F)=[O]4)c1cccs1)OC(=CC(C(F)(F)F)=[O]5)c1cccs1)C#C[c]12[cH]3[cH]4[cH]5[cH]1[Fe]16782345[cH]2[cH]8[cH]7[cH]6[cH]12
• Title of publication: Rare-Earth Complexes of Ferrocene-Containing Ligands: Visible-Light Excitable Luminescent Materials
• Authors of publication: Yao-Feng Yuan; Thomas Cardinaels; Kyra Lunstroot; Kristof Van Hecke; Luc Van Meervelt; Christiane Görller-Walrand; Koen Binnemans; Peter Nockemann
• Journal of publication: Inorganic Chemistry
• Year of publication: 2007
• Journal volume: 46
• Pages of publication: 5302 - 5309
• a: 14.5049 ± 0.0002 Å
• b: 15.6998 ± 0.0002 Å
• c: 15.9769 ± 0.0003 Å
• α: 119.147 ± 0.001°
• β: 114.041 ± 0.001°
• γ: 90.289 ± 0.001°
• Cell volume: 2805.96 ± 0.09 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.065
• Residual factor for significantly intense reflections: 0.0547
• Weighted residual factors for significantly intense reflections: 0.1086
• Weighted residual factors for all reflections included in the refinement: 0.1147
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No