Information card for entry 7208378

Structure parameters

• Formula: C24 H25 Cl N4 O9
• Calculated formula: C24 H25 Cl N4 O9
• SMILES: [Cl-].c1c(ccc(c1)OCC[NH+](CCOc1ccc(cc1)N(=O)=O)CCOc1ccc(cc1)N(=O)=O)N(=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: 7.475 ± 0.006 Å
• b: 13.365 ± 0.01 Å
• c: 13.784 ± 0.01 Å
• α: 98.9 ± 0.04°
• β: 102.77 ± 0.03°
• γ: 105.84 ± 0.05°
• Cell volume: 1257.6 ± 1.7 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: 0.1069
• Residual factor for significantly intense reflections: 0.0518
• Weighted residual factors for significantly intense reflections: 0.1101
• Weighted residual factors for all reflections included in the refinement: 0.124
• Goodness-of-fit parameter for all reflections included in the refinement: 0.81
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No