Information card for entry 4323144

Structure parameters

• Common name: none
• Chemical name: (2,3,13,14-tetramethyl-4,8,12-triazapentadeca-3,12-diene -2,14-dithiolato)cobalt(II)-acetonitrile solvate
• Formula: C16 H31 Co N3 S2
• Calculated formula: C18 H34 Co N4 S2
• SMILES: [Co]1234SC(C(=[N]2CCC[NH]3CCC[N]4=C(C(S1)(C)C)C)C)(C)C.CC#N
• Title of publication: Structural Comparison of Five-Coordinate Thiolate-Ligated MII= FeII, CoII, NiII, and ZnII Ions Wrapped in a Chiral Helical Ligand
• Authors of publication: Steven C. Shoner; Andrew M. Nienstedt; Jeffrey J. Ellison; Irene Y. Kung; David Barnhart; Julie A. Kovacs
• Journal of publication: Inorganic Chemistry
• Year of publication: 1998
• Journal volume: 37
• Pages of publication: 5721 - 5726
• a: 9.389 ± 0.002 Å
• b: 19.706 ± 0.003 Å
• c: 12.165 ± 0.002 Å
• α: 90°
• β: 103.67 ± 0.02°
• γ: 90°
• Cell volume: 2187 ± 0.7 ų
• Cell temperature: 183 K
• Ambient diffraction temperature: 283 K
• Number of distinct elements: 5
• 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: 0.0942
• Residual factor for significantly intense reflections: 0.078
• Weighted residual factors for all reflections: 0.197
• Weighted residual factors for significantly intense reflections: 0.1962
• Goodness-of-fit parameter for all reflections: 6.641
• Goodness-of-fit parameter for significantly intense reflections: 7.401
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No