Information card for entry 4316336

Structure parameters

• Formula: C35 H42 F9 Gd N8 O10 S3
• Calculated formula: C35 H40 F9 Gd N8 O10 S3
• SMILES: [Gd]1234567([OH2])[N]8(CC[N]6(CC[N]5(CC[N]1(CC8)Cc1[n]4cccc1)Cc1[n]2cccc1)Cc1[n]7cccc1)Cc1[n]3cccc1.S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F
• 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: 12.6601 ± 0.0002 Å
• b: 16.169 ± 0.0002 Å
• c: 42.929 ± 0.0006 Å
• α: 90°
• β: 92.5 ± 0.001°
• γ: 90°
• Cell volume: 8779.3 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.1594
• Residual factor for significantly intense reflections: 0.1084
• Weighted residual factors for significantly intense reflections: 0.2679
• Weighted residual factors for all reflections included in the refinement: 0.317
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No