Information card for entry 7225359

Structure parameters

• Formula: C28 H26 Cu F6 N6 O8 S4
• Calculated formula: C28 H26 Cu F6 N6 O8 S4
• SMILES: c1c(NC2Nc3[n]([Cu]4([O]=C(Nc5[n]4cccc5)Nc4cc(ccc4)SC)(OS(=O)(=O)C(F)(F)F)([O]=2)OS(=O)(=O)C(F)(F)F)cccc3)cc(cc1)SC
• Title of publication: Anion hydrogen bonding from a ‘revealed’ urea ligand
• Authors of publication: Qureshi, Naseem; Yufit, Dmitri S.; Steed, Kirsty M.; Howard, Judith A. K.; Steed, Jonathan W.
• Journal of publication: CrystEngComm
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 28
• Pages of publication: 5333
• a: 12.6428 ± 0.0003 Å
• b: 9.0531 ± 0.0002 Å
• c: 15.2733 ± 0.0004 Å
• α: 90°
• β: 99.138 ± 0.01°
• γ: 90°
• Cell volume: 1725.94 ± 0.09 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0594
• Residual factor for significantly intense reflections: 0.0391
• Weighted residual factors for significantly intense reflections: 0.0981
• Weighted residual factors for all reflections included in the refinement: 0.1084
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: Mo-Kα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No