Information card for entry 4313019

Structure parameters

• Formula: C16 H28 Co F3 N6 O3 S3
• Calculated formula: C16 H28 Co F3 N6 O3 S3
• SMILES: [Co]123([NH]4CCC[NH]3CC[N]32CCC[N]1(CC4)CCC3)(N=C=S)N=C=S.[O-]S(=O)(=O)C(F)(F)F
• Title of publication: Solution-State and Solid-State Structural Characterization of Complexes of a New Macrocyclic Ligand Containing the 1,5-Diazacyclooctane Subunit
• Authors of publication: Chuanjiang Hu; Thoi D. Nguyen; Paul S. Wagenknecht; Lawrence C. Nathan
• Journal of publication: Inorganic Chemistry
• Year of publication: 2003
• Journal volume: 42
• Pages of publication: 742 - 749
• a: 13.23 ± 0.003 Å
• b: 11.446 ± 0.002 Å
• c: 16.238 ± 0.002 Å
• α: 90°
• β: 109.165 ± 0.012°
• γ: 90°
• Cell volume: 2322.6 ± 0.7 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for significantly intense reflections: 0.0624
• Weighted residual factors for all reflections included in the refinement: 0.169
• Goodness-of-fit parameter for all reflections included in the refinement: 0.944
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No