Information card for entry 4302634

Structure parameters

• Common name: 08032b
• Formula: C87 H102 Cu3 F6 I N11 O12 S2
• Calculated formula: C87 H102 Cu3 F6 I N11 O12 S2
• SMILES: I(O[Cu]12[N](=C(c3[n]2c(c2c(O1)cccc2)cc(N(C)C)c3)C)c1c(C(C)C)cccc1C(C)C)(=[O][Cu]12[n]3c(C(=[N]1c1c(C(C)C)cccc1C(C)C)C)cc(N(C)C)cc3c1ccccc1O2)=[O][Cu]12[n]3c(C(=[N]2c2c(cccc2C(C)C)C(C)C)C)cc(N(C)C)cc3c2ccccc2O1.S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F.N#CC.C(#N)C
• Title of publication: Intermediates in Reactions of Copper(I) Complexes with N-Oxides: From the Formation of Stable Adducts to Oxo Transfer
• Authors of publication: Sungjun Hong; Aalo K. Gupta; William B. Tolman
• Journal of publication: Inorganic Chemistry
• Year of publication: 2009
• Journal volume: 48
• Pages of publication: 6323 - 6325
• a: 13.468 ± 0.002 Å
• b: 18.175 ± 0.003 Å
• c: 21.349 ± 0.004 Å
• α: 65.92 ± 0.002°
• β: 78.452 ± 0.002°
• γ: 88.273 ± 0.002°
• Cell volume: 4666.7 ± 1.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1269
• Residual factor for significantly intense reflections: 0.0588
• Weighted residual factors for significantly intense reflections: 0.1552
• Weighted residual factors for all reflections included in the refinement: 0.1905
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No