Information card for entry 4311445

Structure parameters

• Formula: C50 H71 Cl5 N16 O21 Zn2
• Calculated formula: C50 H63 Cl5 N16 O21 Zn2
• SMILES: [Zn]1234([OH][Zn]5678[n]9c%10cccc9c9cccc([n]59)c5cccc([n]65)CNCC[NH2+]CCNCC[NH]7CC[NH]8C%10)[n]5c6cccc5c5cccc([n]15)c1cccc([n]21)CNCC[NH2+]CCNCC[NH]3CC[NH]4C6.[O-]Cl(=O)(=O)=O.[O-]Cl(=O)(=O)=O.[O-]Cl(=O)(=O)=O.[O-]Cl(=O)(=O)=O.[O-]Cl(=O)(=O)=O
• Title of publication: New Terpyridine-Containing Macrocycle for the Assembly of Dimeric Zn(II) and Cu(II) Complexes Coupled by Bridging Hydroxide Anions and π-Stacking Interactions
• Authors of publication: Carla Bazzicalupi; Andrea Bencini; Emanuela Berni; Antonio Bianchi; Andrea Danesi; Claudia Giorgi; Barbara Valtancoli; Carlos Lodeiro; João Carlos Lima; Fernando Pina; M. Alexandra Bernardo
• Journal of publication: Inorganic Chemistry
• Year of publication: 2004
• Journal volume: 43
• Pages of publication: 5134 - 5146
• a: 12.647 ± 0.002 Å
• b: 12.957 ± 0.002 Å
• c: 20.815 ± 0.007 Å
• α: 102.97 ± 0.005°
• β: 92.79 ± 0.02°
• γ: 105.61 ± 0.01°
• Cell volume: 3179.6 ± 1.3 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 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: 0.1397
• Residual factor for significantly intense reflections: 0.0748
• Weighted residual factors for significantly intense reflections: 0.1535
• Weighted residual factors for all reflections included in the refinement: 0.184
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No