Information card for entry 7222275

Structure parameters

• Formula: C16 H18 Cu N2 O7 S
• Calculated formula: C16 H18 Cu N2 O7 S
• SMILES: [Cu]12([N](O)=Cc3c(O1)cc(O)cc3)[N](=Cc1c(O2)cc(O)cc1)O.S(=O)(C)C
• Title of publication: Study on divalent copper, nickel and zinc model complexes for fluoride ions detection
• Authors of publication: Baruah, Jubaraj Bikash; Tarai, Arup
• Journal of publication: RSC Adv.
• Year of publication: 2015
• a: 8.3981 ± 0.0007 Å
• b: 9.6705 ± 0.0009 Å
• c: 12.5186 ± 0.0009 Å
• α: 73.944 ± 0.007°
• β: 86.252 ± 0.006°
• γ: 67.507 ± 0.009°
• Cell volume: 901.76 ± 0.15 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0651
• Residual factor for significantly intense reflections: 0.043
• Weighted residual factors for significantly intense reflections: 0.0734
• Weighted residual factors for all reflections included in the refinement: 0.0852
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No