Information card for entry 1513091

Structure parameters

• Common name: C72H60N6O6P6 Er
• Formula: C72 H60 Er N3 O6 P6
• Calculated formula: C72 H60 Er N3 O6 P6
• SMILES: [Er]123([O]=P(N=P(O1)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)([O]=P(N=P(O2)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)[O]=P(N=P(O3)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1
• 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: 14.329 ± 0.0003 Å
• b: 14.8267 ± 0.0004 Å
• c: 17.7919 ± 0.0004 Å
• α: 89.86 ± 0.001°
• β: 76.118 ± 0.001°
• γ: 62.792 ± 0.001°
• Cell volume: 3238.21 ± 0.14 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0223
• Residual factor for significantly intense reflections: 0.0222
• Weighted residual factors for significantly intense reflections: 0.0587
• Weighted residual factors for all reflections included in the refinement: 0.0587
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 1.54178 Å
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No