Information card for entry 7206777

Structure parameters

• Formula: C78 H54 N12 Nd2 O6
• Calculated formula: C78 H54 N12 Nd2 O6
• SMILES: c12ccccc1[nH]c1[n]2[Nd]234([n]5c(c6ccccc6O2)[nH]c2c5cccc2)([n]2c5ccccc5[nH]c2c2ccccc2[O]3[Nd]235([n]6c7ccccc7[nH]c6c6ccccc6O2)([n]2c6ccccc6[nH]c2c2ccccc2O3)[n]2c3ccccc3[nH]c2c2ccccc2[O]45)Oc2c1cccc2
• 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: 10.897 ± 0.004 Å
• b: 12.075 ± 0.004 Å
• c: 12.226 ± 0.004 Å
• α: 87.938 ± 0.007°
• β: 76.842 ± 0.006°
• γ: 78.844 ± 0.008°
• Cell volume: 1536.8 ± 0.9 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.1161
• Residual factor for significantly intense reflections: 0.0842
• Weighted residual factors for significantly intense reflections: 0.1981
• Weighted residual factors for all reflections included in the refinement: 0.2134
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No