Information card for entry 7104354

Structure parameters

• Formula: C36 H47 Cl N Na O11
• Calculated formula: C36 H47 Cl N Na O11
• SMILES: [O]12CCN(CC[O]3CC[O]4C[C@]56[O]7[C@]8([C@H]9[C@@H]5CCCC9)C6([O](C)[Na]2347([O](CC1)C8)OCl(=O)(=O)=O)OC)Cc1c2ccccc2cc2ccccc12
• Title of publication: Azacrown-oxabridged macrocycle: a novel hybrid fluorogenic chemosensor for transition and heavy metal ions.
• Authors of publication: Khan, Faiz Ahmed; Parasuraman, Karuppasamy; Sadhu, Kalyan Kumar
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2009
• Journal volume: 34
• Journal issue: 17
• Pages of publication: 2399 - 2401
• a: 11.4813 ± 0.0019 Å
• b: 13.416 ± 0.002 Å
• c: 13.433 ± 0.002 Å
• α: 69.085 ± 0.003°
• β: 73.36 ± 0.003°
• γ: 66.898 ± 0.003°
• Cell volume: 1751.9 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0979
• Residual factor for significantly intense reflections: 0.0654
• Weighted residual factors for significantly intense reflections: 0.166
• Weighted residual factors for all reflections included in the refinement: 0.1965
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No