Information card for entry 4339814

Structure parameters

• Formula: C38 H36 Cu F6 N4 O2 P S
• Calculated formula: C38 H36 Cu F6 N4 O2 P S
• SMILES: [Cu]12([S](C(C(c3[n]1c(c(n3C)c1ccccc1)c1ccccc1)(O)c1n(c(c([n]21)c1ccccc1)c1ccccc1)C)(C)C)C)C#[O].[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Tripodal bis(imidazole) thioether copper(I) complexes: mimics of the Cu(M) site of copper hydroxylase enzymes.
• Authors of publication: Zhou, Lei; Powell, Douglas; Nicholas, Kenneth M.
• Journal of publication: Inorganic chemistry
• Year of publication: 2007
• Journal volume: 46
• Journal issue: 19
• Pages of publication: 7789 - 7799
• a: 13.066 ± 0.002 Å
• b: 14.065 ± 0.002 Å
• c: 20.789 ± 0.003 Å
• α: 90°
• β: 100.227 ± 0.005°
• γ: 90°
• Cell volume: 3759.8 ± 1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• 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: 0.0495
• Residual factor for significantly intense reflections: 0.036
• Weighted residual factors for significantly intense reflections: 0.0867
• Weighted residual factors for all reflections included in the refinement: 0.093
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No