Information card for entry 7001713

Structure parameters

• Formula: C56 H60 Ag B F4 N12 O5 S4
• Calculated formula: C56 H60 Ag B F4 N12 O5 S4
• SMILES: [Ag]([S](C)c1cc(NC(=O)Nc2ncccc2)ccc1)([S](C)c1cc(NC(=O)Nc2ncccc2)ccc1)([S](C)c1cc(NC(=O)Nc2ncccc2)ccc1)[S](C)c1cc(NC(=O)Nc2ncccc2)ccc1.O1CCCC1.[B](F)(F)(F)[F-]
• Title of publication: Ion-pair binding by mixed N,S-donor 2-ureidopyridine ligands
• Authors of publication: Qureshi, Naseem; Yufit, Dmitry S.; Howard, Judith A. K.; Steed, Jonathan W.
• Journal of publication: Dalton Transactions
• Year of publication: 2009
• Journal issue: 29
• Pages of publication: 5708
• a: 11.034 ± 0.002 Å
• b: 32.057 ± 0.006 Å
• c: 16.422 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5808.7 ± 1.8 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 8
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.152
• Residual factor for significantly intense reflections: 0.0941
• Weighted residual factors for significantly intense reflections: 0.2035
• Weighted residual factors for all reflections included in the refinement: 0.2317
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: Mo-Kα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No