Information card for entry 7242862

Structure parameters

• Formula: C115 H73 Cl7 Co14 N40 O18 S12
• Calculated formula: C115 H73 Cl7 Co14 N40 O18 S12
• SMILES: [Co]1234[S]5c6c7[O]1[Co]189([S](c7ccc6)c6c7[O]8[Co]8%10%11([S](c7ccc6)c6c7[O]%10[Co]%10([S](c7ccc6)c6c([O]2%10)c5ccc6)([Cl]18)([O]=CO%11)[n]1c2[n]4c[nH]c2c(nc1)N)[n]1c2[n]9c[nH]c2c(nc1)N)n1c[n]2[Co]4567[S]8c9c%10[O]5[Co]5%11%12%13[S](c%14c%15[O]%11[Co]%11%16([S](c%17c%18[O]%11[Co]%11%19([S](c%18ccc%17)c%17c([O]6%11)c8ccc%17)([Cl]45)[n]4cn3c3nc[n]([Co]568%11[S]%17c%18c%20[O]6[Co]6%21%22([S](c%20ccc%18)c%18c%20[O]%21[Co]%21%23%24([S](c%20ccc%18)c%18c%20[O]%23[Co]%23([S](c%20ccc%18)c%18c([O]8%23)c%17ccc%18)([Cl]56%21)([O]=CO%24)[n]5c6n%11c[n]([Co](Cl)(Cl)[n]8cn%19c%11[n]%16cnc(N)c8%11)c6c(nc5)N)[n]5c6n%22c[n]([Co](Cl)(Cl)[n]8cn7c7[n]%13cnc(N)c87)c6c(nc5)N)[n]5c(N)c2c1nc5)c(N)c43)c%15ccc%14)[O]=CO%12)c%10ccc9
• Title of publication: Assembly of {Co14} nanoclusters from adenine-modified Co4-thiacalix[4]arene units
• Authors of publication: Yu, Yanan; Wang, Zhao; Li, Ziping; Hang, Xinxin; Bi, Yanfeng
• Journal of publication: CrystEngComm
• Year of publication: 2021
• Journal volume: 23
• Journal issue: 24
• Pages of publication: 4382 - 4388
• a: 22.6762 ± 0.0012 Å
• b: 24.9574 ± 0.0012 Å
• c: 32.1099 ± 0.0016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 18172.2 ± 1.6 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0644
• Residual factor for significantly intense reflections: 0.0435
• Weighted residual factors for significantly intense reflections: 0.1087
• Weighted residual factors for all reflections included in the refinement: 0.119
• Goodness-of-fit parameter for all reflections included in the refinement: 0.984
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No