Information card for entry 7110943

Structure parameters

• Formula: C52 H72 Cu4 N4 O26
• Calculated formula: C52 H70 Cu4 N4 O26
• SMILES: O.C1c2c(O[Cu]345[N]=1C[C@H]1[C@H]([C@@H]([C@@H](CO)O)[OH][Cu]67([N](=Cc8c(O7)cccc8)C[C@H]7[C@H]([C@@H]([C@@H](CO)O)O)[OH][Cu]89(Oc%10ccccc%10C=[N]9C[C@H]9[C@H]([C@@H]([C@@H](CO)O)[OH][Cu]%10%11(Oc%12ccccc%12C=[N]%11C[C@@H]([C@H]([C@@H]([C@@H](CO)O)O)[OH]5)[O]3%10)[O]89)O)[O]67)[O]41)O)cccc2.O
• Title of publication: Chiral channels in a 3-D network of self-assembled tetranuclear copper(ii) aggregates
• Authors of publication: Fragoso, Alex; Kahn, Myrtil L.; Sutter, Jean-Pascal; Kahn, Olivier; Cao, Roberto; Castiñeiras, Alfonso
• Journal of publication: Chemical Communications
• Year of publication: 2000
• Journal issue: 16
• Pages of publication: 1547
• a: 18.551 ± 0.003 Å
• b: 18.551 ± 0.003 Å
• c: 18.0135 ± 0.0016 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 5368.6 ± 1.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 152
• Hermann-Mauguin space group symbol: P 31 2 1
• Hall space group symbol: P 31 2"
• Residual factor for all reflections: 0.0931
• Residual factor for significantly intense reflections: 0.0541
• Weighted residual factors for significantly intense reflections: 0.1339
• Weighted residual factors for all reflections included in the refinement: 0.1476
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No