Information card for entry 4338016

Structure parameters

• Formula: C239 H165 Cu16 N51 O19
• Calculated formula: C239 H159 Cu16 N51 O19
• SMILES: [Cu]123[O]4[Cu]56[O]7[Cu]89[n]%10n%11[Cu]%12%13([OH2])[n]%14n%15[Cu]%16%17([O](c%18ccccc%18c%18n%17[n]%13c(c%18)c%13nc(ccc%13)c%13n6[n]3c(c%13)c3ccccc3O1)[Cu]1([O]3[Cu]6%13([O]1c1c(cccc1)c1[n]6n%17[Cu]6%18[n]%19n%20[Cu]%21%22[O]([Cu]%23%24[O]%25[Cu]%26(Oc%27ccccc%27c%27n%26[n]%23c(c%27)c%23nc(ccc%23)c%23n%18[n]%13c(c%23)c%13ccccc3%13)[n]3n%13[Cu]%18%23([OH2])[n]%26n%27[Cu]%28%29([O](c%30ccccc%30c%30n%28[n]%23c(c%30)c%23nc(ccc%23)c%23n%24[n]%22c(c%23)c%22ccccc%22O%21)[Cu]%21([O]%22[Cu]%23%24([O]%21c%21c(cccc%21)c%21[n]%23n%28[Cu]%30([OH2])([n]%31n2c(c2c4cccc2)cc%31c2[n]%30c(ccc2)c%28c%21)n2[n]%24c(cc2c2nc(ccc2)c2cc(c4c(O8)cccc4)[n]9n52)c2ccccc2%22)[n]2ccccc2)([O]%29c2ccccc2c%27cc%26c2[n]%18c(ccc2)c%13cc3c2ccccc2%25)[n]2ccccc2)[n]2ccccc2)c2ccccc2c%19cc%20c2[n]6c(ccc2)c%17c1)[n]1ccccc1)([O]%16c1ccccc1c%15cc%14c1[n]%12c(ccc1)c%11cc%10c2ccccc72)[n]1ccccc1)[n]1ccccc1.n1ccccc1.n1ccccc1.n1ccccc1.n1ccccc1.n1ccccc1
• Title of publication: Linear or Cyclic Clusters of Cu(II) with a Hierarchical Relationship.
• Authors of publication: Craig, Gavin A.; Schütze, Mike; Aguilà, David; Roubeau, Olivier; Ribas-Ariño, Jordi; Vela, Sergi; Teat, Simon J.; Aromí, Guillem
• Journal of publication: Inorganic chemistry
• Year of publication: 2014
• Journal volume: 53
• Journal issue: 7
• Pages of publication: 3290
• a: 21.968 ± 0.008 Å
• b: 22.557 ± 0.008 Å
• c: 25.407 ± 0.009 Å
• α: 65.291 ± 0.005°
• β: 64.961 ± 0.005°
• γ: 76.157 ± 0.005°
• Cell volume: 10333 ± 6 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.2602
• Residual factor for significantly intense reflections: 0.202
• Weighted residual factors for significantly intense reflections: 0.4554
• Weighted residual factors for all reflections included in the refinement: 0.4771
• Goodness-of-fit parameter for all reflections included in the refinement: 1.106
• Diffraction radiation wavelength: 0.7749 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No