Information card for entry 7226672

Structure parameters

• Formula: C12 H46 Eu K5 N4 O23 P4
• Calculated formula: C12 H24 Eu K5 N4 O23 P4
• Title of publication: The first example of ab initio calculations of f-f transitions for the case of [Eu(DOTP)](5-) complex-experiment versus theory.
• Authors of publication: Janicki, Rafał; Kędziorski, Andrzej; Mondry, Anna
• Journal of publication: Physical chemistry chemical physics : PCCP
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 40
• Pages of publication: 27808 - 27817
• a: 12.5231 ± 0.001 Å
• b: 12.5231 ± 0.001 Å
• c: 24.8781 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3901.6 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 103
• Hermann-Mauguin space group symbol: P 4 c c
• Hall space group symbol: P 4 -2c
• Residual factor for all reflections: 0.0532
• Residual factor for significantly intense reflections: 0.0447
• Weighted residual factors for significantly intense reflections: 0.134
• Weighted residual factors for all reflections included in the refinement: 0.1399
• Goodness-of-fit parameter for all reflections included in the refinement: 1.19
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No