Information card for entry 4304280

Structure parameters

• Formula: C28 H36 Br2 Cu2 N4 O5
• Calculated formula: C28 H34 Br2 Cu2 N4 O5
• SMILES: [Cu]12(Br)([n]3c(cccc3CO1)C)[n]1c(cccc1C[OH]2)C.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: 13.606 ± 0.002 Å
• b: 14.407 ± 0.003 Å
• c: 15.591 ± 0.003 Å
• α: 90°
• β: 90.107 ± 0.003°
• γ: 90°
• Cell volume: 3056.2 ± 1 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 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: 0.1271
• Residual factor for significantly intense reflections: 0.0413
• Weighted residual factors for significantly intense reflections: 0.072
• Weighted residual factors for all reflections included in the refinement: 0.0858
• Goodness-of-fit parameter for all reflections included in the refinement: 0.661
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No