Information card for entry 7225360

Structure parameters

• Formula: C13 H14 B F4 N3 O S
• Calculated formula: C13 H14 B F4 N3 O S
• SMILES: S(C)c1cc(NC(=O)Nc2[nH+]cccc2)ccc1.[B](F)(F)(F)[F-]
• 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: 6.6282 ± 0.0003 Å
• b: 10.3741 ± 0.0005 Å
• c: 11.1178 ± 0.0005 Å
• α: 96.7 ± 0.01°
• β: 92.305 ± 0.01°
• γ: 99.927 ± 0.01°
• Cell volume: 746.47 ± 0.07 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: 0.0854
• Residual factor for significantly intense reflections: 0.0479
• Weighted residual factors for significantly intense reflections: 0.1152
• Weighted residual factors for all reflections included in the refinement: 0.1324
• Goodness-of-fit parameter for all reflections included in the refinement: 1.099
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MOKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No