Information card for entry 7059869

Structure parameters

• Formula: C54 H42 Cl2 Cu N10 O8
• Calculated formula: C54 H42 Cl2 Cu N10 O8
• SMILES: c1(cc(C)[n]2[Cu]345([n]6c(cccc6N[N]3=Cc3c6ccc7c8c6c(cc3)ccc8ccc7)n12)[N](=Cc1c2c3c6c(cc2)cccc6ccc3cc1)Nc1[n]4c(n2[n]5c(C)cc2C)ccc1)C.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-]
• Title of publication: A nano-molar level fluorogenic and oxidation state-selective chromogenic dual reversible chemosensor for multiple targets, Cu2+/S2− and Fe3+/F− ions
• Authors of publication: Hossain, Sayed Muktar; Dam, Gourab Kumar; Mishra, Sagarika; Singh, Akhilesh Kumar
• Journal of publication: New Journal of Chemistry
• Year of publication: 2020
• Journal volume: 44
• Journal issue: 35
• Pages of publication: 15186 - 15194
• a: 10.7417 ± 0.0012 Å
• b: 14.0648 ± 0.0017 Å
• c: 20.075 ± 0.002 Å
• α: 88.855 ± 0.005°
• β: 81.308 ± 0.005°
• γ: 67.828 ± 0.005°
• Cell volume: 2774.1 ± 0.5 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 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: 0.0775
• Residual factor for significantly intense reflections: 0.0476
• Weighted residual factors for significantly intense reflections: 0.1281
• Weighted residual factors for all reflections included in the refinement: 0.1541
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No