Information card for entry 4338014

Structure parameters

• Formula: C180 H132 Cu11 N38 O12
• Calculated formula: C180 H130 Cu11 N38 O12
• SMILES: [Cu]12(Oc3ccccc3c3n2[n]2[Cu]4(O1)([n]1c(c2c3)cccc1c1[n]4n2[Cu]34[O]([Cu]56([O]7[Cu]89[O]5c5ccccc5c5n9[n]9[Cu]%10%11%12n%13[n]%14[Cu]%15%16([O]([Cu]%17([O]%15c%15c(c%18[n]%16n%12c(c%12[n]%11c(c%11[n]%10n8c(c8c7cccc8)c%11)ccc%12)c%18)cccc%15)([O]7c8ccccc8c8n([Cu]%107[n]7n%17c(c%11nc(c9c5)ccc%11)cc7c5ccccc5O%10)[n]5[Cu]79(O[Cu]%10(Oc%11c(c%12[n]%10n9c(c9[n]7c(c5c8)ccc9)c%12)cccc%11)([n]5ccccc5)[n]5ccccc5)[n]5ccccc5)[n]5ccccc5)c5c(c%14cc%13c7nc(c8[n]6n4c(c4c(O3)cccc4)c8)ccc7)cccc5)[n]3ccccc3)[n]3ccccc3)c3c(c2c1)cccc3)[n]1ccccc1)([n]1ccccc1)[n]1ccccc1.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: 16.809 ± 0.014 Å
• b: 18.756 ± 0.016 Å
• c: 31.64 ± 0.03 Å
• α: 92.148 ± 0.013°
• β: 98.901 ± 0.012°
• γ: 94.909 ± 0.011°
• Cell volume: 9806 ± 15 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.1884
• Residual factor for significantly intense reflections: 0.14
• Weighted residual factors for significantly intense reflections: 0.3481
• Weighted residual factors for all reflections included in the refinement: 0.3811
• Goodness-of-fit parameter for all reflections included in the refinement: 1.139
• Diffraction radiation wavelength: 0.7749 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No