Information card for entry 4310614

Structure parameters

• Chemical name: 10-[(9-methyl-1,10-phenanthrol-2-yl)methyl]-1,4,7,10- tetraazacyclododecane-1,4,7-triacetate-erbium(iii) heptahydrate
• Formula: C28 H33 Er N6 O13
• Calculated formula: C28 H33 Er N6 O13
• Title of publication: New Lanthanide Complexes for Sensitized Visible and Near-IR Light Emission: Synthesis,1H NMR, and X-ray Structural Investigation and Photophysical Properties
• Authors of publication: Silvio Quici; Giovanni Marzanni; Alessandra Forni; Gianluca Accorsi; Francesco Barigelletti
• Journal of publication: Inorganic Chemistry
• Year of publication: 2004
• Journal volume: 43
• Pages of publication: 1294 - 1301
• a: 10.9599 ± 0.001 Å
• b: 11.2238 ± 0.001 Å
• c: 15.9257 ± 0.001 Å
• α: 83.022 ± 0.01°
• β: 73.071 ± 0.01°
• γ: 62.528 ± 0.01°
• Cell volume: 1662.6 ± 0.3 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: 0.0561
• Residual factor for significantly intense reflections: 0.0389
• Weighted residual factors for significantly intense reflections: 0.0888
• Weighted residual factors for all reflections included in the refinement: 0.1174
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No