Information card for entry 4023566

Structure parameters

• Formula: C70 H92 N6 O9
• Calculated formula: C70 H92 N6 O9
• SMILES: O=C(NCc1[nH]c2ccccc2n1)COc1c2cc(C(C)(C)C)cc1Cc1cc(C(C)(C)C)cc(c1O)Cc1cc(C(C)(C)C)cc(c1OCC(=O)NCc1[nH]c3c(n1)cccc3)Cc1cc(C(C)(C)C)cc(c1O)C2.CCO.CCO.CCO
• Title of publication: Experimental and Computational Studies of Selective Recognition of Hg^2+^ by Amide Linked Lower Rim 1,3-Dibenzimidazole Derivative of Calix[4]arene: Species Characterization in Solution and that in the Isolated Complex, Including the Delineation of the Nanostructures
• Authors of publication: Roymon Joseph; Balaji Ramanujam; Amitabha Acharya; Anupam Khutia; Chebrolu P. Rao
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2008
• Journal volume: 73
• Pages of publication: 5745 - 5758
• a: 13.106 ± 0.0014 Å
• b: 13.467 ± 0.004 Å
• c: 21.4629 ± 0.0019 Å
• α: 76.369 ± 0.016°
• β: 74.335 ± 0.009°
• γ: 73.248 ± 0.016°
• Cell volume: 3441.1 ± 1.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1328
• Residual factor for significantly intense reflections: 0.071
• Weighted residual factors for significantly intense reflections: 0.2002
• Weighted residual factors for all reflections included in the refinement: 0.226
• Goodness-of-fit parameter for all reflections included in the refinement: 0.938
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No