Information card for entry 4310904

Structure parameters

• Formula: C26 H54 Br4 N6 O8
• Calculated formula: C26 H52 Br4 N6 O8
• SMILES: [NH2+]1CC[NH2+]CC[NH2+]Cc2ccc(C[NH2+]CC[NH2+]CC[NH2+]Cc3ccc(C1)cc3)cc2.[O-]C(=O)C(=O)[O-].O.O.[Br-].[Br-].O.O.[Br-].[Br-]
• Title of publication: A Systematic Evaluation of Molecular Recognition Phenomena. 4. Selective Binding of Dicarboxylic Acids to Hexaazamacrocyclic Ligands Based on Molecular Flexibility
• Authors of publication: Carmen Anda; Antoni Llobet; Arthur E. Martell; Joseph Reibenspies; Emanuela Berni; Xavier Solans
• Journal of publication: Inorganic Chemistry
• Year of publication: 2004
• Journal volume: 43
• Pages of publication: 2793 - 2802
• a: 7.699 ± 0.001 Å
• b: 18.02 ± 0.001 Å
• c: 13.589 ± 0.003 Å
• α: 90°
• β: 98.82 ± 0.02°
• γ: 90°
• Cell volume: 1863 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.0568
• Residual factor for significantly intense reflections: 0.0399
• Weighted residual factors for significantly intense reflections: 0.0954
• Weighted residual factors for all reflections included in the refinement: 0.1029
• Goodness-of-fit parameter for all reflections included in the refinement: 1.103
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No