Information card for entry 4316340

Structure parameters

• Formula: C35 H44 Cl3 F6 N8 O8 Pr S2
• Calculated formula: C35 H42 Cl3 F6 N8 O8 Pr S2
• 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: 11.7936 ± 0.0007 Å
• b: 21.2601 ± 0.001 Å
• c: 16.9214 ± 0.0006 Å
• α: 90°
• β: 90.324 ± 0.004°
• γ: 90°
• Cell volume: 4242.7 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• 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: 0.1169
• Residual factor for significantly intense reflections: 0.0542
• Weighted residual factors for significantly intense reflections: 0.1472
• Weighted residual factors for all reflections included in the refinement: 0.1693
• Goodness-of-fit parameter for all reflections included in the refinement: 0.919
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No