Information card for entry 4319860

Structure parameters

• Formula: C20 H31 Cl2 N7 O8 Zn
• Calculated formula: C20 H19 Cl2 N7 O8 Zn
• 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: 11.848 ± 0.001 Å
• b: 11.276 ± 0.001 Å
• c: 19.688 ± 0.003 Å
• α: 90°
• β: 94.01 ± 0.01°
• γ: 90°
• Cell volume: 2623.8 ± 0.5 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 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: 0.0635
• Residual factor for significantly intense reflections: 0.0574
• Weighted residual factors for significantly intense reflections: 0.1707
• Weighted residual factors for all reflections included in the refinement: 0.1772
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No