Information card for entry 4112847

Structure parameters

• Common name: [4-(2'-pyridyl)-1,2,3,5-DTA]Co(hfac)2
• Chemical name: [4-(2'-pyridine)-1,2,3,5-dithiadiazolyl]Co(hexaflouroacetate)2
• Formula: C16 H6 Co F12 N3 O4 S2
• Calculated formula: C16 H6 Co F12 N3 O4 S2
• SMILES: [Co]123(N4C(=NSS4)c4[n]1cccc4)([O]=C(C=C(O2)C(F)(F)F)C(F)(F)F)OC(=CC(=[O]3)C(F)(F)F)C(F)(F)F
• Title of publication: Design and Synthesis of a 4-(2'-Pyridyl)-1,2,3,5-Dithiadiazolyl Cobalt Complex
• Authors of publication: Nigel G. R. Hearns; Kathryn E. Preuss; John F. Richardson; Sofi Bin-Salamon
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2004
• Journal volume: 126
• Pages of publication: 9942 - 9943
• a: 8.872 ± 0.0002 Å
• b: 16.58 ± 0.003 Å
• c: 15.119 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2224 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0916
• Residual factor for significantly intense reflections: 0.0522
• Weighted residual factors for significantly intense reflections: 0.1078
• Weighted residual factors for all reflections included in the refinement: 0.1201
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No