Information card for entry 4339813

Structure parameters

• Formula: C78 H80 Cu2 F12 N8 O5 P2 S2
• Calculated formula: C74 H70 Cu2 F12 N8 O4 P2 S2
• SMILES: [Cu]1234[OH][Cu]53([OH]4)[n]3c(n(c(c3c3ccccc3)c3ccccc3)C)C(c3[n]5c(c(n3C)c3ccccc3)c3ccccc3)(OC)C(SSC(C(c3[n]1c(c(n3C)c1ccccc1)c1ccccc1)(c1[n]2c(c(n1C)c1ccccc1)c1ccccc1)OC)(C)C)(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: 19.761 ± 0.006 Å
• b: 22.503 ± 0.007 Å
• c: 36.588 ± 0.011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 16270 ± 9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.1243
• Residual factor for significantly intense reflections: 0.0748
• Weighted residual factors for significantly intense reflections: 0.1693
• Weighted residual factors for all reflections included in the refinement: 0.1887
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No