Information card for entry 7208379

Structure parameters

• Formula: C24 H25 Br N4 O9
• Calculated formula: C24 H25 Br N4 O9
• SMILES: O=N(=O)c1ccc(OCC[NH+](CCOc2ccc(N(=O)=O)cc2)CCOc2ccc(N(=O)=O)cc2)cc1.[Br-]
• Title of publication: Binding discrepancy of fluoride in quaternary ammonium and alkali salts by a tris(amide) receptor in solid and solution states
• Authors of publication: Dey, Sandeep Kumar; Datta, Barun Kumar; Das, Gopal
• Journal of publication: CrystEngComm
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 16
• Pages of publication: 5305
• a: 7.6818 ± 0.0006 Å
• b: 13.3835 ± 0.0011 Å
• c: 13.8995 ± 0.0012 Å
• α: 99.08 ± 0.01°
• β: 103.12 ± 0.05°
• γ: 106.33 ± 0.03°
• Cell volume: 1297.5 ± 0.5 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0515
• Residual factor for significantly intense reflections: 0.0344
• Weighted residual factors for significantly intense reflections: 0.0854
• Weighted residual factors for all reflections included in the refinement: 0.0928
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No