Information card for entry 4302629

Structure parameters

• Common name: 08091b
• Formula: C33 H36 Cl Cu F3 N3 O4 S
• Calculated formula: C33 H36 Cl Cu F3 N3 O4 S
• SMILES: [Cu]1([N](c2c(cccc2C(C)C)C(C)C)=C(c2[n]1c(c1c(C)cccc1C)ccc2)C)[O]=n1ccc(Cl)cc1.S(=O)(=O)([O-])C(F)(F)F
• 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: 8.551 ± 0.0007 Å
• b: 10.507 ± 0.0009 Å
• c: 19.3019 ± 0.0016 Å
• α: 103.54 ± 0.001°
• β: 96.549 ± 0.001°
• γ: 97.333 ± 0.001°
• Cell volume: 1653.5 ± 0.2 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: 0.0387
• Residual factor for significantly intense reflections: 0.031
• Weighted residual factors for significantly intense reflections: 0.0741
• Weighted residual factors for all reflections included in the refinement: 0.0771
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No