Information card for entry 7225361

Structure parameters

• Formula: C28 H26 Cu F6 N6 O8 S4
• Calculated formula: C28 H26 Cu F6 N6 O8 S4
• SMILES: c1ccc(cc1NC1Nc2[n]([Cu]3([n]4c(NC(=[O]3)Nc3cc(ccc3)SC)cccc4)([O]=1)(OS(=O)(C(F)(F)F)=O)OS(=O)(=O)C(F)(F)F)cccc2)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: 8.2365 ± 0.0003 Å
• b: 9.636 ± 0.0003 Å
• c: 11.5943 ± 0.0004 Å
• α: 110.59 ± 0.02°
• β: 97 ± 0.02°
• γ: 103.85 ± 0.02°
• Cell volume: 814.6 ± 0.19 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0804
• Residual factor for significantly intense reflections: 0.0641
• Weighted residual factors for significantly intense reflections: 0.1579
• Weighted residual factors for all reflections included in the refinement: 0.1662
• Goodness-of-fit parameter for all reflections included in the refinement: 0.874
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: Mo-Kα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No