Information card for entry 7206776

Structure parameters

• Formula: C78 H48 N6 O12 Pr2
• Calculated formula: C78 H48 N6 O12 Pr2
• SMILES: c12ccccc1c1[n]([Pr]345([n]6c7c(oc6c6c(O3)cccc6)cccc7)(O2)[n]2c(oc3c2cccc3)c2c([O]4[Pr]346([n]7c(c8c(cccc8)O3)oc3c7cccc3)([n]3c(oc7c3cccc7)c3c(O4)cccc3)[n]3c(oc4c3cccc4)c3c([O]56)cccc3)cccc2)c2c(o1)cccc2
• Title of publication: Near-infrared electroluminescent lanthanide [Pr(iii), Nd(iii), Ho(iii), Er(iii), Tm(iii), and Yb(iii)] N,O-chelated complexes for organic light-emitting devices
• Authors of publication: Katkova, Marina A.; Pushkarev, Anatoly P.; Balashova, Tatyana V.; Konev, Alexey N.; Fukin, Georgy K.; Ketkov, Sergey Yu.; Bochkarev, Mikhail N.
• Journal of publication: Journal of Materials Chemistry
• Year of publication: 2011
• Journal volume: 21
• Journal issue: 41
• Pages of publication: 16611
• a: 10.9144 ± 0.0009 Å
• b: 12.0768 ± 0.001 Å
• c: 12.3039 ± 0.001 Å
• α: 87.544 ± 0.002°
• β: 76.692 ± 0.002°
• γ: 78.457 ± 0.002°
• Cell volume: 1546.3 ± 0.2 ų
• Cell temperature: 114 ± 2 K
• Ambient diffraction temperature: 114 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0382
• Residual factor for significantly intense reflections: 0.0302
• Weighted residual factors for significantly intense reflections: 0.0676
• Weighted residual factors for all reflections included in the refinement: 0.0697
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No