Information card for entry 4316337

Structure parameters

• Formula: C69 H86.5 F12 N16 O13 S4
• Calculated formula: C69 H87 F12 N16 O13 S4
• SMILES: CO.C(F)(F)(F)S(=O)(=O)[O-].C(F)(F)(F)S(=O)(=O)[O-].c1cccnc1C[NH+]1CCN(CC[NH+](Cc2ccccn2)CCN(Cc2ccccn2)CC1)Cc1ccccn1
• Title of publication: Probing the Structure, Conformation, and Stereochemical Exchange in a Family of Lanthanide Complexes Derived from Tetrapyridyl-Appended Cyclen
• Authors of publication: Louise S. Natrajan; Ntai M. Khoabane; Benjamin L. Dadds; Christopher A. Muryn; Robin G. Pritchard; Sarah L. Heath; Alan M. Kenwright; Ilya Kuprov; Stephen Faulkner
• Journal of publication: Inorganic Chemistry
• Year of publication: 2010
• Journal volume: 49
• Pages of publication: 7700 - 7709
• a: 20.3595 ± 0.0007 Å
• b: 15.1309 ± 0.0006 Å
• c: 26.3983 ± 0.0011 Å
• α: 90°
• β: 100.878 ± 0.003°
• γ: 90°
• Cell volume: 7986.1 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1227
• Residual factor for significantly intense reflections: 0.0684
• Weighted residual factors for significantly intense reflections: 0.1918
• Weighted residual factors for all reflections included in the refinement: 0.2247
• Goodness-of-fit parameter for all reflections included in the refinement: 0.984
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No