Information card for entry 7105041

Structure parameters

• Formula: C16 H25 Cl2 Cu N7 O7
• Calculated formula: C16 H25 Cl2 Cu N7 O7
• SMILES: [Cu]123(Cl)[N]4(CC[NH]1CC[N]2(CC[N]3(CC4)c1ccc(N(=O)=O)c2nonc12)C)C.Cl(=O)(=O)(=O)[O-]
• Title of publication: A new versatile solvatochromic amino-macrocycle. From metal ions to cell sensing in solution and in the solid state.
• Authors of publication: Ambrosi, Gianluca; Ciattini, Samuele; Formica, Mauro; Fusi, Vieri; Giorgi, Luca; Macedi, Eleonora; Micheloni, Mauro; Paoli, Paola; Rossi, Patrizia; Zappia, Giovanni
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2009
• Journal issue: 45
• Pages of publication: 7039 - 7041
• a: 11.573 ± 0.003 Å
• b: 13.326 ± 0.004 Å
• c: 14.419 ± 0.005 Å
• α: 90°
• β: 90.07 ± 0.02°
• γ: 90°
• Cell volume: 2223.8 ± 1.2 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: 0.2299
• Residual factor for significantly intense reflections: 0.0745
• Weighted residual factors for significantly intense reflections: 0.1122
• Weighted residual factors for all reflections included in the refinement: 0.1332
• Goodness-of-fit parameter for all reflections included in the refinement: 0.865
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No