Information card for entry 7062700

Structure parameters

• Formula: C64 H56 Cu4 N8 O16
• Calculated formula: C64 H56 Cu4 N8 O16
• SMILES: [Cu]12345[O]67[Cu]89%10([O]%11%12[Cu]%13%146([N](N=C(O%13)c6c(O)cccc6)=Cc6c%13[O]3%14[Cu]3%14%11([N](N=C(O3)c3c(O)cccc3)=Cc3c([O]48%14)c([O]5CC)ccc3)[O](c%13ccc6)CC)[O](c3c%12c(C=[N]%10N=C(O9)c4c(O)cccc4)ccc3)CC)[O](c3c7c(C=[N]2N=C(O1)c1c(O)cccc1)ccc3)CC
• Title of publication: A tetra-nuclear Cu(ii) complex of amide-imine conjugate: highly-selective ESIPT-based probe for OCl−
• Authors of publication: Das, Jayanta; Ta, Sabyasachi; Das, Debasis
• Journal of publication: New Journal of Chemistry
• Year of publication: 2023
• Journal volume: 47
• Journal issue: 39
• Pages of publication: 18126 - 18129
• a: 27.52 ± 0.004 Å
• b: 27.52 ± 0.004 Å
• c: 43.305 ± 0.007 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 28403 ± 7 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 5
• Space group number: 161
• Hermann-Mauguin space group symbol: R 3 c :H
• Hall space group symbol: R 3 -2"c
• Residual factor for all reflections: 0.0789
• Residual factor for significantly intense reflections: 0.0402
• Weighted residual factors for significantly intense reflections: 0.0812
• Weighted residual factors for all reflections included in the refinement: 0.0975
• Goodness-of-fit parameter for all reflections included in the refinement: 1.102
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No