Information card for entry 7018793

Structure parameters

• Formula: C17 H24 F6 N6 O6 S2 Se3
• Calculated formula: C17 H24 F6 N6 O6 S2 Se3
• SMILES: [Se]([Se+]=C1N(C)C=CN1C)([Se+]=C1N(C)C=CN1C)=C1N(C)C=CN1C.S(=O)(=O)(C(F)(F)F)[O-].S(=O)(=O)([O-])C(F)(F)F
• Title of publication: Investigating the copper coordination, electrochemistry, and Cu(ii) reduction kinetics of biologically relevant selone and thione compounds.
• Authors of publication: Kimani, Martin M.; Wang, Hsiao C.; Brumaghim, Julia L.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2012
• Journal volume: 41
• Journal issue: 17
• Pages of publication: 5248 - 5259
• a: 11.611 ± 0.002 Å
• b: 21.563 ± 0.004 Å
• c: 11.669 ± 0.002 Å
• α: 90°
• β: 98.95 ± 0.03°
• γ: 90°
• Cell volume: 2886 ± 0.9 ų
• Cell temperature: 168.15 K
• Ambient diffraction temperature: 168.15 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 all reflections: 0.0594
• Residual factor for significantly intense reflections: 0.0485
• Weighted residual factors for significantly intense reflections: 0.1252
• Weighted residual factors for all reflections included in the refinement: 0.1348
• Goodness-of-fit parameter for all reflections included in the refinement: 1.11
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No