Information card for entry 4123324

Structure parameters

• Formula: C27 H42 Cu F12 N8 O5 P2
• Calculated formula: C27 H42 Cu F12 N8 O5 P2
• SMILES: C(C)OC(=O)C.[Cu]1234[n]5c(n(cc5)C)C[NH]4[C@H]4[C@H]5OC(C)(C)O[C@H]5O[C@@H]4C[N]2(Cc2[n]3ccn2C)Cc2[n]1ccn2C.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Entasis through Hook-and-Loop Fastening in a Glycoligand with Cumulative Weak Forces Stabilizing Cu(I.).
• Authors of publication: Garcia, Ludivine; Cisnetti, Federico; Gillet, Natacha; Guillot, Régis; Aumont-Nicaise, Magali; Piquemal, Jean-Philip; Desmadril, Michel; Lambert, François; Policar, Clotilde
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2015
• Journal volume: 137
• Journal issue: 3
• Pages of publication: 1141 - 1146
• a: 13.3723 ± 0.0006 Å
• b: 14.617 ± 0.0007 Å
• c: 18.6235 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3640.2 ± 0.3 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 K
• Number of distinct elements: 7
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0645
• Residual factor for significantly intense reflections: 0.0479
• Weighted residual factors for significantly intense reflections: 0.1341
• Weighted residual factors for all reflections included in the refinement: 0.1422
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No