Information card for entry 7712272

Structure parameters

• Formula: C80 H68 Cl5 Cu2 N4 O8 P3
• Calculated formula: C80 H68 Cl5 Cu2 N4 O8 P3
• SMILES: [Cu]123([Cu]([P](c4[n]1ccc1c4cccc1)(c1ccccc1)c1ccccc1)([n]1c([P]2(c2ccccc2)c2ccccc2)c2ccccc2cc1)[n]1c([P]3(c2ccccc2)c2ccccc2)c2ccccc2cc1)[N]#CC.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].C(Cl)(Cl)Cl.Cc1ccccc1.Cc1ccccc1
• Title of publication: Interaction of <i>N</i>-nitrosamines with binuclear copper complexes for luminescent detection.
• Authors of publication: Feng, Haosheng; Luo, Shao-Xiong Lennon; Croy, Robert G.; Essigmann, John M.; Swager, Timothy M.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2023
• a: 13.1266 ± 0.0008 Å
• b: 43.931 ± 0.003 Å
• c: 13.5378 ± 0.0009 Å
• α: 90°
• β: 106.065 ± 0.002°
• γ: 90°
• Cell volume: 7501.9 ± 0.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0595
• Residual factor for significantly intense reflections: 0.0488
• Weighted residual factors for significantly intense reflections: 0.0978
• Weighted residual factors for all reflections included in the refinement: 0.1018
• Goodness-of-fit parameter for all reflections included in the refinement: 1.2
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No