Information card for entry 1549731

Structure parameters

• Formula: C294 H180 Cu27 N114 O4 S
• Calculated formula: C294 H180 Cu27 N114 O4 S
• SMILES: [Cu]1234OS5(=O)=[O][Cu]678[n]9ccccc9c9n6[n]6[Cu]%10%11%12n%13[n]%14[Cu]%15%16([n]%17ccccc%17c%17n%15[n]%15[Cu]%18%19[n]%20n%21[Cu]%22%23[n]%24n%25[Cu]%26%27([n]%28ccccc%28c%25cc%24c%21cc%20c%20[n]%19cccc%20)[n]%19n8c(c8[n]7cccc8)cc%19c7n%26[n]8[Cu]%19([n]%20ccccc%20c%20n%19[n]%19[Cu]%21(n%24[n]%25[Cu]%26([n]%28n%18c(c%15c%17)cc%28c%15[n]%26cccc%15)[n]%15c(c%25cc%24c%19c%20)cccc%15)[n]%15n%23c(c%17[n]%22n%11c(c%11[n]%10cccc%11)c%17)cc%15c%10[n]%21cccc%10)([n]%10c(c8c7)cccc%10)C#[N][Cu]78%10[n]%11n%15[Cu]%17([n]%18n2c(c2[n]1cccc2)cc%18c%15cc%11c1[n]7cccc1)([n]1ccccc1c1n%17[n]2[Cu]7%11[n]%15n%17[Cu]%18%19%20[n]%21ccccc%21c%17cc%15c%15n7[n]7[Cu]%17([n]%21c(c7c%15)cccc%21)[n]7n%10c(c%10[n]8cccc%10)cc7c7n%17[n]8[Cu]%10([n]%15n%17[Cu]%21([n]%22n%23[Cu]%24([n]%25ccccc%25c%23cc%22c%17cc%15c%15[n]%10cccc%15)([n]%10n%19c(c%15[n]%18n4c(c4[n]3cccc4)c%15)cc%10c3[n]%24cccc3)C#[N][Cu]34%10[n]%15n%17[Cu]%18%19([n]%22n%23[Cu]%24(O5)([n]5ccccc5c%23cc%22c%17cc%15c5[n]3cccc5)[n]3ccccc3c3n%24[n]5[Cu]%15%17([n]%22ccccc%22c%22n%15[n]%15[Cu]%23%24n%25[n]%26[Cu]%28([n]%29c(c%26cc%25c%15c%22)cccc%29)[n]%15n%10c(c%10[n]4cccc%10)cc%15c4n%28[n]%10[Cu]%15([n]%22n%25[Cu]%26([n]%28n%29[Cu]%30([n]%31ccccc%31c%29cc%28c%25cc%22c%22[n]%15cccc%22)([n]%15n%17c(c5c3)cc%15c3[n]%30cccc3)C#[N]%16)[n]3n%24c(c5[n]%23n%19c(c%15[n]%18cccc%15)c5)cc3c3[n]%26cccc3)[n]3c(c%10c4)cccc3)C#[N]%12)C#[N]%20)[n]3n%11c(c2c1)cc3c1[n]%21cccc1)[n]1c(c8c7)cccc1)C#[N]%27)[n]1c(c%14cc%13c6c9)cccc1
• Title of publication: Hierarchical tandem assembly of planar [3×3] building units into {3×[3×3]} oligomers: mixed-valency, electrical conductivity and magnetism.
• Authors of publication: Yu, Fei; Kurmoo, Mohamedally; Zhuang, Gui-Lin; Zuo, Jing-Lin
• Journal of publication: Chemical science
• Year of publication: 2018
• Journal volume: 9
• Journal issue: 38
• Pages of publication: 7498 - 7504
• a: 14.7327 ± 0.0003 Å
• b: 47.3434 ± 0.0008 Å
• c: 51.2702 ± 0.0008 Å
• α: 90°
• β: 97.581 ± 0.002°
• γ: 90°
• Cell volume: 35448.2 ± 1.1 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0942
• Residual factor for significantly intense reflections: 0.0655
• Weighted residual factors for significantly intense reflections: 0.1286
• Weighted residual factors for all reflections included in the refinement: 0.1412
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No