Information card for entry 4302630

Structure parameters

• Common name: 08031s
• Formula: C33 H35 Cl2 Cu F3 N3 O4 S
• Calculated formula: C33 H35 Cl2 Cu F3 N3 O4 S
• SMILES: [Cu]1([n]2c(C(=[N]1c1c(cccc1C(C)C)C(C)C)C)cccc2c1c(cccc1C)C)[O]=n1c(Cl)cccc1Cl.S(=O)(=O)(C(F)(F)F)[O-]
• 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: 12.019 ± 0.003 Å
• b: 13.674 ± 0.004 Å
• c: 14.148 ± 0.004 Å
• α: 100.573 ± 0.004°
• β: 106.928 ± 0.004°
• γ: 108.802 ± 0.004°
• Cell volume: 2004.6 ± 1 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: 0.0392
• Residual factor for significantly intense reflections: 0.0335
• Weighted residual factors for significantly intense reflections: 0.0873
• Weighted residual factors for all reflections included in the refinement: 0.0901
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No