Information card for entry 4316334

Structure parameters

• Formula: C76 H89 Er2 F18 N19 O18 S6
• Calculated formula: C76 H89 Er2 F18 N19 O18 S6
• SMILES: C(F)(F)(F)S(=O)(=O)[O-].C(F)(F)(F)S(=O)(=O)[O-].C(F)(F)(F)S(=O)(=O)[O-].C(C)#[N][Er]1234567[N]8(CC[N]1(CC[N]2(CC[N]3(CC8)Cc1cccc[n]71)Cc1cccc[n]61)Cc1cccc[n]51)Cc1cccc[n]41.C(#N)C
• 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: 10.6225 ± 0.0004 Å
• b: 40.0704 ± 0.0014 Å
• c: 21.1102 ± 0.0006 Å
• α: 90°
• β: 91.737 ± 0.003°
• γ: 90°
• Cell volume: 8981.4 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• 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: 0.1189
• Residual factor for significantly intense reflections: 0.0874
• Weighted residual factors for significantly intense reflections: 0.2027
• Weighted residual factors for all reflections included in the refinement: 0.2165
• Goodness-of-fit parameter for all reflections included in the refinement: 1.229
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No