Information card for entry 4319861

Structure parameters

• Formula: C20 H37 Cl4 N7 O17
• Calculated formula: C20 H35 Cl4 N7 O17
• SMILES: [nH+]1c2c3nccc(c3)C[NH2+]CCNCC[NH2+]CC[NH2+]CCNCc(c2)cc1.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].O
• Title of publication: Protonation and Zn(II) Coordination by Dipyridine-Containing Macrocycles with Different Molecular Architecture. A Case of pH-Controlled Metal Jumping Outside-Inside the Macrocyclic Cavity
• Authors of publication: Carlos Lodeiro; A. Jorge Parola; Fernando Pina; Carla Bazzicalupi; Andrea Bencini; Antonio Bianchi; Claudia Giorgi; Andrea Masotti; Barbara Valtancoli
• Journal of publication: Inorganic Chemistry
• Year of publication: 2001
• Journal volume: 40
• Pages of publication: 2968 - 2975
• a: 8.758 ± 0.009 Å
• b: 9.662 ± 0.003 Å
• c: 19.19 ± 0.007 Å
• α: 91.17 ± 0.03°
• β: 97.12 ± 0.05°
• γ: 94.23 ± 0.05°
• Cell volume: 1606.2 ± 1.8 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1056
• Residual factor for significantly intense reflections: 0.0672
• Weighted residual factors for significantly intense reflections: 0.1795
• Weighted residual factors for all reflections included in the refinement: 0.1957
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No