Information card for entry 4024956

Structure parameters

• Formula: C74 H89 N6 O8
• Calculated formula: C74 H89 N6 O8
• SMILES: O(c1c2cc(cc1Cc1c(O)c(cc(c1)C(C)(C)C)Cc1c(OCC(=O)N(Cc3ncccc3)Cc3ncccc3)c(cc(c1)C(C)(C)C)Cc1c(O)c(cc(c1)C(C)(C)C)C2)C(C)(C)C)CC(=O)N(Cc1ncccc1)Cc1ccccn1.CO.OC
• Title of publication: Lower Rim 1,3-Di{bis(2-picolyl)}amide Derivative of Calix[4]arene (L) as Ratiometric Primary Sensor toward Ag+ and the Complex of Ag+ as Secondary Sensor toward Cys: Experimental, Computational, and Microscopy Studies and INHIBIT Logic Gate Properties of L
• Authors of publication: Roymon Joseph; Balaji Ramanujam; Amitabha Acharya; Chebrolu P. Rao
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2009
• Journal volume: 74
• Pages of publication: 8181 - 8190
• a: 12.081 ± 0.003 Å
• b: 12.384 ± 0.002 Å
• c: 23.637 ± 0.003 Å
• α: 105.044 ± 0.014°
• β: 91.322 ± 0.014°
• γ: 95.205 ± 0.016°
• Cell volume: 3397.1 ± 1.1 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: 0.1948
• Residual factor for significantly intense reflections: 0.0956
• Weighted residual factors for significantly intense reflections: 0.252
• Weighted residual factors for all reflections included in the refinement: 0.2961
• Goodness-of-fit parameter for all reflections included in the refinement: 0.992
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No