Information card for entry 4023569

Structure parameters

• Formula: C136 H164 N4 O21
• Calculated formula: C136 H164 N4 O21
• SMILES: Oc1c2cc(C(C)(C)C)cc1Cc1c(OCC(=O)N[C@@H](C(=O)OC)Cc3ccccc3)c(cc(c1)C(C)(C)C)Cc1c(O)c(cc(c1)C(C)(C)C)Cc1c(OCC(=O)N[C@@H](C(=O)OC)Cc3ccccc3)c(cc(c1)C(C)(C)C)C2.O
• 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: 14.4663 ± 0.0004 Å
• b: 26.1325 ± 0.0007 Å
• c: 17.0631 ± 0.0005 Å
• α: 90°
• β: 96.133 ± 0.003°
• γ: 90°
• Cell volume: 6413.6 ± 0.3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1458
• Residual factor for significantly intense reflections: 0.0863
• Weighted residual factors for significantly intense reflections: 0.1492
• Weighted residual factors for all reflections included in the refinement: 0.1814
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No