Information card for entry 7034933

Structure parameters

• Formula: C48 H40 Cl N7 O10
• Calculated formula: C48 H40 Cl N7 O10
• SMILES: Cl(=O)(=O)(=O)[O-].O(c1ccc(NC(=O)c2ccc(C#N)cc2)cc1)CC[NH+](CCOc1ccc(NC(=O)c2ccc(cc2)C#N)cc1)CCOc1ccc(NC(=O)c2ccc(C#N)cc2)cc1
• Title of publication: Anion complexation with cyanobenzoyl substituted first and second generation tripodal amide receptors: crystal structure and solution studies.
• Authors of publication: Hoque, Md Najbul; Gogoi, Abhijit; Das, Gopal
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 34
• Pages of publication: 15220 - 15231
• a: 15.932 ± 0.001 Å
• b: 18.5172 ± 0.0006 Å
• c: 36.597 ± 0.002 Å
• α: 90°
• β: 98.905 ± 0.006°
• γ: 90°
• Cell volume: 10666.6 ± 1 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.2866
• Residual factor for significantly intense reflections: 0.0977
• Weighted residual factors for significantly intense reflections: 0.2061
• Weighted residual factors for all reflections included in the refinement: 0.2438
• Goodness-of-fit parameter for all reflections included in the refinement: 0.987
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No