Information card for entry 7208380

Structure parameters

• Formula: C24 H25 N5 O12
• Calculated formula: C24 H25 N5 O12
• SMILES: C(COc1ccc(cc1)N(=O)=O)[NH+](CCOc1ccc(cc1)N(=O)=O)CCOc1ccc(cc1)N(=O)=O.N(=O)(=O)[O-]
• 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: 15.2304 ± 0.0007 Å
• b: 8.9608 ± 0.0004 Å
• c: 20.056 ± 0.001 Å
• α: 90°
• β: 101.073 ± 0.003°
• γ: 90°
• Cell volume: 2686.2 ± 0.2 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• 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: 0.277
• Residual factor for significantly intense reflections: 0.0611
• Weighted residual factors for significantly intense reflections: 0.0874
• Weighted residual factors for all reflections included in the refinement: 0.1162
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No