Information card for entry 4331502

Structure parameters

• Formula: C32 H37 Cl3 Cu2 N12 O14
• Calculated formula: C32 H37 Cl3 Cu2 N12 O14
• SMILES: C1[N]23Cc4ccn5CCn6ccc7C[N]89Cc%10ccn%11CCn%12ccc1[n]%12[Cu]3([n]45)([n]1c(C2)cccc1)[OH][Cu]9([n]67)([n]%10%11)[n]1c(C8)cccc1.[O-]Cl(=O)(=O)=O.[O-]Cl(=O)(=O)=O.O.[O-]Cl(=O)(=O)=O
• Title of publication: Proton NMR Spectroscopy and Magnetic Properties of a Solution-Stable Dicopper(II) Complex Bearing a Single μ-Hydroxo Bridge
• Authors of publication: Koval, Iryna A.; van der Schilden, Karlijn; Schuitema, Anna Maria; Gamez, Patrick; Belle, Catherine; Pierre, Jean-Louis; Lüken, Matthias; Krebs, Bernt; Roubeau, Olivier; Reedijk, Jan
• Journal of publication: Inorganic Chemistry
• Year of publication: 2005
• Journal volume: 44
• Journal issue: 12
• Pages of publication: 4372 - 4382
• a: 21.826 ± 0.004 Å
• b: 12.189 ± 0.002 Å
• c: 17.687 ± 0.004 Å
• α: 90°
• β: 117.47 ± 0.03°
• γ: 90°
• Cell volume: 4174.9 ± 1.8 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0923
• Residual factor for significantly intense reflections: 0.0512
• Weighted residual factors for significantly intense reflections: 0.1344
• Weighted residual factors for all reflections included in the refinement: 0.1447
• Goodness-of-fit parameter for all reflections included in the refinement: 0.858
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No