Information card for entry 7113501

Structure parameters

• Common name: nitrophenylcyclam copper(II) perchlorate
• Chemical name: 1-(4-nitrophenyl)-1,4,8,11-tetraaza-cyclotetradecane copper(II) perchlorate
• Formula: C16 H27 Cl2 Cu N5 O10
• Calculated formula: C16 H27 Cl2 Cu N5 O10
• SMILES: [Cu]123[N]4(CCC[NH]1CC[NH]2CCC[NH]3CC4)c1ccc(N(=O)=O)cc1.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-]
• Title of publication: A two-channel molecular dosimeter for the optical detection of copper(II)
• Authors of publication: Boiocchi, Massimo; Fabbrizzi, Luigi; Licchelli, Maurizio; Sacchi, Donatella; Vázquez, Miguel; Zampa, Cristina
• Journal of publication: Chemical Communications
• Year of publication: 2003
• Journal issue: 15
• Pages of publication: 1812
• a: 8.688 ± 0.012 Å
• b: 13.153 ± 0.005 Å
• c: 21.5 ± 0.02 Å
• α: 90°
• β: 108.05 ± 0.06°
• γ: 90°
• Cell volume: 2336 ± 4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1075
• Residual factor for significantly intense reflections: 0.0747
• Weighted residual factors for significantly intense reflections: 0.1936
• Weighted residual factors for all reflections included in the refinement: 0.2154
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No