Information card for entry 4304283

Structure parameters

• Formula: C32 H47 Br3 Cu2 N4 O6
• Calculated formula: C32 H43 Br3 Cu2 N4 O6
• SMILES: [Cu]12(Br)(O[C@@H](c3[n]1c(ccc3)C)C)[OH][C@@H](c1cccc(C)[n]21)C.[Cu]12(Br)([OH][C@@H](c3[n]1c(ccc3)C)C)[OH][C@@H](c1[n]2c(ccc1)C)C.[Br-].O.O
• Title of publication: Helicates, Boxes, and Polymers from Simple Pyridine-Alcohol Ligands: the Impact of the Identity of the Transition Metal Ion
• Authors of publication: Shane G. Telfer; Nyree D. Parker; Reiko Kuroda; Takunori Harada; Julie Lefebvre; Daniel B. Leznoff
• Journal of publication: Inorganic Chemistry
• Year of publication: 2008
• Journal volume: 47
• Pages of publication: 209 - 218
• a: 10.5843 ± 0.0003 Å
• b: 16.332 ± 0.0004 Å
• c: 11.9571 ± 0.0003 Å
• α: 90°
• β: 115.037 ± 0.001°
• γ: 90°
• Cell volume: 1872.72 ± 0.09 ų
• Cell temperature: 199 ± 2 K
• Ambient diffraction temperature: 199 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0345
• Residual factor for significantly intense reflections: 0.0292
• Weighted residual factors for significantly intense reflections: 0.0709
• Weighted residual factors for all reflections included in the refinement: 0.077
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No