Information card for entry 7116756

Structure parameters

• Formula: C18 H18 Cu F N4 O3
• Calculated formula: C18 H18 Cu F N4 O3
• SMILES: [Cu]123[N](Cc4[n]1c(O)ccc4)(Cc1[n]2c(O)ccc1)Cc1[n]3c(O)ccc1.[F-]
• Title of publication: Redox-induced fluoride ligand dissociation stabilized by intramolecular hydrogen bonding
• Authors of publication: Cameron M. Moore; Nathaniel K. Szymczak
• Journal of publication: Chem.Commun.
• Year of publication: 2015
• Journal volume: 51
• Pages of publication: 5490
• a: 8.793 ± 0.0002 Å
• b: 14.8014 ± 0.0003 Å
• c: 13.3814 ± 0.0009 Å
• α: 90°
• β: 93.525 ± 0.007°
• γ: 90°
• Cell volume: 1738.28 ± 0.13 ų
• Cell temperature: 85 ± 2 K
• Ambient diffraction temperature: 85 ± 2 K
• Number of distinct elements: 6
• 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: 0.0539
• Residual factor for significantly intense reflections: 0.0533
• Weighted residual factors for significantly intense reflections: 0.1413
• Weighted residual factors for all reflections included in the refinement: 0.1415
• Goodness-of-fit parameter for all reflections included in the refinement: 1.276
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No