Information card for entry 4302635

Structure parameters

• Common name: 09043a
• Formula: C63 H82 Cu F3 N6 O5 S
• Calculated formula: C63 H82 Cu F3 N6 O5 S
• SMILES: [Cu]12([N](c3c(C(C)C)cccc3C(C)C)=C(c3cc(cc([n]23)c2ccccc2)N(C)C)C)[N](=C(C)c2[n]1c(c1ccccc1)cc(c2)N(C)C)c1c(C(C)C)cccc1C(C)C.S(=O)(=O)([O-])C(F)(F)F.O1CCCC1.O1CCCC1
• 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: 13.1455 ± 0.0011 Å
• b: 40.113 ± 0.004 Å
• c: 11.4694 ± 0.001 Å
• α: 90°
• β: 100.664 ± 0.002°
• γ: 90°
• Cell volume: 5943.4 ± 0.9 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0777
• Residual factor for significantly intense reflections: 0.0499
• Weighted residual factors for significantly intense reflections: 0.1186
• Weighted residual factors for all reflections included in the refinement: 0.1332
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No