Information card for entry 4327224

Structure parameters

• Formula: C56 H58 Cu F12 N6 O3 P2
• Calculated formula: C52 H48 Cu F12 N6 O2 P2
• SMILES: [Cu]12([n]3c(n(c(c3c3ccccc3)c3ccccc3)C)C(c3[n]1c(c(n3C)c1ccccc1)c1ccccc1)c1[n]2c(c(n1C)c1ccccc1)c1ccccc1)([OH2])[O]=C(C)C.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Copper(I) Complexes of Tripodal Tris(imidazolyl) Ligands: Potential Mimics of the Cu(A) Site of Hydroxylase Enzymes
• Authors of publication: Lei Zhou; Douglas Powell; Kenneth M. Nicholas
• Journal of publication: Inorganic Chemistry
• Year of publication: 2007
• Journal volume: 46
• Pages of publication: 2316 - 2321
• a: 15.328 ± 0.004 Å
• b: 24.336 ± 0.005 Å
• c: 15.89 ± 0.004 Å
• α: 90°
• β: 100.667 ± 0.008°
• γ: 90°
• Cell volume: 5825 ± 2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• 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: 0.0818
• Residual factor for significantly intense reflections: 0.0612
• Weighted residual factors for significantly intense reflections: 0.1784
• Weighted residual factors for all reflections included in the refinement: 0.1917
• 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