Information card for entry 4341984

Structure parameters

• Common name: (3,10-bis(2-(3-(4-nitrophenyl)urea)ethyl)-1,3,5,8,10,12-hexa- azacyclotetradecane)-copper(ii) diperchlorate
• Formula: C26 H40 Cl2 Cu N12 O14
• Calculated formula: C26 H40 Cl2 Cu N12 O14
• SMILES: C1N(CCNC(=O)Nc2ccc(cc2)N(=O)=O)C[NH]2[Cu]34[NH]1CC[NH]3CN(C[NH]4CC2)CCNC(=O)Nc1ccc(N(=O)=O)cc1.[O-]Cl(=O)(=O)=O.[O-]Cl(=O)(=O)=O
• Title of publication: Oxo-anion recognition by mono- and bisurea pendant-arm macrocyclic complexes.
• Authors of publication: Boiocchi, Massimo; Licchelli, Maurizio; Milani, Michele; Poggi, Antonio; Sacchi, Donatella
• Journal of publication: Inorganic chemistry
• Year of publication: 2015
• Journal volume: 54
• Journal issue: 1
• Pages of publication: 47 - 58
• a: 8.153 ± 0.004 Å
• b: 9.129 ± 0.006 Å
• c: 13.618 ± 0.007 Å
• α: 76.59 ± 0.05°
• β: 75.01 ± 0.05°
• γ: 68.05 ± 0.04°
• Cell volume: 897.7 ± 0.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1185
• Residual factor for significantly intense reflections: 0.0837
• Weighted residual factors for significantly intense reflections: 0.1743
• Weighted residual factors for all reflections included in the refinement: 0.2039
• Goodness-of-fit parameter for all reflections included in the refinement: 1.103
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No