Information card for entry 4339812

Structure parameters

• Formula: C48 H62 Cu F12 N6 O4 P2 S
• Calculated formula: C44 H52 Cu F12 N6 O3 P2 S
• SMILES: [Cu]12([S](C(C(OC)(c3[n]1c(c(n3C)c1ccccc1)c1ccccc1)c1[n]2c(c(n1C)c1ccccc1)c1ccccc1)(C)C)C)([O]=CN(C)C)[O]=CN(C)C.[P](F)(F)(F)(F)(F)[F-].[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: 12.448 ± 0.002 Å
• b: 28 ± 0.005 Å
• c: 16.848 ± 0.003 Å
• α: 90°
• β: 100.739 ± 0.005°
• γ: 90°
• Cell volume: 5769.4 ± 1.7 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0674
• Residual factor for significantly intense reflections: 0.0476
• Weighted residual factors for significantly intense reflections: 0.1133
• Weighted residual factors for all reflections included in the refinement: 0.1193
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No