Information card for entry 7227681

Structure parameters

• Chemical name: Complex1
• Formula: C20 H26 N3 O9 S Zn2
• Calculated formula: C20 H26 N3 O9 S Zn2
• SMILES: [Zn]1234[O]5[Zn]6([O]=C(O2)C)([OH][C@H](CO)C[N]6=Cc2c5c(C=[N]3C[C@H](CO)[OH]4)cc(c2)C)OC(=[O]1)C.[S-]C#N
• Title of publication: A highly selective “ON‒OFF” probe for colorimetric and fluorometric sensing of Cu2+ in water
• Authors of publication: Naskar, Barnali; Modak, Ritwik; Maiti, Dilip K.; Bauzá, Antonio; Frontera, Antonio; Maiti, Pulak Kumar; Mandal, Sukhendu; Goswami, Sanchita
• Journal of publication: RSC Adv.
• Year of publication: 2017
• Journal volume: 7
• Journal issue: 19
• Pages of publication: 11312
• a: 8.3433 ± 0.0013 Å
• b: 12.2995 ± 0.0018 Å
• c: 15.029 ± 0.002 Å
• α: 85.243 ± 0.005°
• β: 84.81 ± 0.005°
• γ: 87.894 ± 0.005°
• Cell volume: 1530 ± 0.4 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: 0.2431
• Residual factor for significantly intense reflections: 0.2368
• Weighted residual factors for significantly intense reflections: 0.6462
• Weighted residual factors for all reflections included in the refinement: 0.6685
• Goodness-of-fit parameter for all reflections included in the refinement: 0.95
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No