Information card for entry 1513090

Structure parameters

• Formula: C72 Er F60 N3 O6 P6
• Calculated formula: C72 Er F60 N3 O6 P6
• SMILES: [Er]123([O]=P(N=P(O2)(c2c(F)c(F)c(F)c(F)c2F)c2c(F)c(F)c(F)c(F)c2F)(c2c(F)c(F)c(F)c(F)c2F)c2c(F)c(F)c(F)c(F)c2F)([O]=P(N=P(O1)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F)[O]=P(N=P(O3)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F
• Title of publication: Effect of Fluorination on the Radiative Properties of Er3+Organic Complexes: An Opto-Structural Correlation Study
• Authors of publication: Ye, H.-Q.; Peng, Y.; Li, Z.; Wang, C.-C.; Zheng, Y.-X.; Motevalli, M.; Wyatt, P. B.; Gillin, W. P.; Hernández, I.
• Journal of publication: The Journal of Physical Chemistry C
• Year of publication: 2013
• Journal volume: 117
• Journal issue: 45
• Pages of publication: 23970
• a: 12.3554 ± 0.0005 Å
• b: 13.8738 ± 0.0006 Å
• c: 23.392 ± 0.001 Å
• α: 90°
• β: 90.974 ± 0.001°
• γ: 90°
• Cell volume: 4009.2 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/n 1
• Hall space group symbol: -P 2yac
• Residual factor for all reflections: 0.0275
• Residual factor for significantly intense reflections: 0.0232
• Weighted residual factors for significantly intense reflections: 0.0562
• Weighted residual factors for all reflections included in the refinement: 0.0592
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No