Information card for entry 7201057

Structure parameters

• Formula: C14 H16 Cl2 N4 O12
• Calculated formula: C14 H16 Cl2 N4 O12
• SMILES: c1ccc(c[nH+]1)NC(=O)OCCOC(=O)Nc1ccc[nH+]c1.[O-]Cl(=O)(=O)=O.[O-]Cl(=O)(=O)=O
• Title of publication: A flexible bis(pyridylcarbamate) anion receptor: binding of infinite double-stranded phosphate, [-sulfate-(H2O)2-]n, and hydrogen-bridged helical perchlorate chain
• Authors of publication: Xia, Yana; Wu, Biao; Liu, Yanyan; Yang, Zaiwen; Huang, Xiaojuan; He, Li; Yang, Xiao-Juan
• Journal of publication: CrystEngComm
• Year of publication: 2009
• Journal volume: 11
• Journal issue: 9
• Pages of publication: 1849
• a: 34.633 ± 0.014 Å
• b: 7.993 ± 0.003 Å
• c: 14.308 ± 0.005 Å
• α: 90°
• β: 98.437 ± 0.011°
• γ: 90°
• Cell volume: 3918 ± 3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1238
• Residual factor for significantly intense reflections: 0.0658
• Weighted residual factors for significantly intense reflections: 0.1857
• Weighted residual factors for all reflections included in the refinement: 0.2228
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No