Information card for entry 7054261

Structure parameters

• Formula: C25 H22 F18 Gd N2 O9
• Calculated formula: C25 H22 F18 Gd N2 O9
• SMILES: [Gd]123(ON4C(=N(C(C4(C)C)(C)C)=O)C4CC4)(OC(=CC(=[O]2)C(F)(F)F)C(F)(F)F)([O]=C(C=C(O1)C(F)(F)F)C(F)(F)F)(OC(=CC(=[O]3)C(F)(F)F)C(F)(F)F)[OH2]
• Title of publication: Magnetic relaxation in mononuclear Tb complex involving a nitronyl nitroxide ligand
• Authors of publication: Hu, Peng; Sun, Zan; Wang, Xiufeng; Li, Licun; Liao, Daizheng; Luneau, Dominique
• Journal of publication: New J. Chem.
• Year of publication: 2014
• Journal volume: 38
• Journal issue: 10
• Pages of publication: 4716
• a: 15.996 ± 0.003 Å
• b: 14.115 ± 0.003 Å
• c: 16.603 ± 0.003 Å
• α: 90°
• β: 113.26 ± 0.03°
• γ: 90°
• Cell volume: 3444 ± 1.4 ų
• Cell temperature: 113 K
• Ambient diffraction temperature: 113 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0295
• Residual factor for significantly intense reflections: 0.026
• Weighted residual factors for significantly intense reflections: 0.062
• Weighted residual factors for all reflections included in the refinement: 0.0636
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No