Information card for entry 7242865

Structure parameters

• Formula: C116 H88 Co14 N30 O31 S12
• Calculated formula: C116 H81 Co14 N30 O31 S12
• SMILES: [Co]12345[S]6c7c8[O]2[Co]29([S](c8ccc7)c7c8[O]2[Co]2%10%11%12[S](c8ccc7)c7c8[O]%10[Co]%10([S](c8ccc7)c7c([O]3%10)c6ccc7)([O]12)([O]=C(O%11)C)[n]1c2n5cnc(N)c2[n]([Co]2(OC(=O)C)[n]3c[n]5[Co]678[S]%10c%11c%13[O]6[Co]6%14%15([S](c%16c%17[O]%14[Co]%14%18%19([S](c%20c%21[O]%18[Co]%18([S](c%21ccc%20)c%20c([O]7%18)c%10ccc%20)([O]6%14)([O]=C(O%19)C)n6c5c3c(nc6)N)c%17ccc%16)n3cnc(N)c5[n]([Co](OC(=O)C)([n]6c7c(ncn9c7[n]%12c6)N)[n]6c7c9n([Co]%10%12%14%16[S]%17c%18c%19[O]%12[Co]%12%20%21([S](c%19ccc%18)c%18c%19[O]%20[Co]%20([S](c%22c%23[O]%20[Co]%20([S](c%24c([O]%14%20)c%17ccc%24)c%23ccc%22)([O]%10%12)([OH2])[n]9cnc7N)c%19ccc%18)([OH2])[n]7cnc(N)c9[n]2cn%21c79)[O]=C(O%16)C)c6)c[n]%15c35)c%13ccc%11)[O]=C(O8)C)c1)[O]=C(O4)C
• 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: 15.8696 ± 0.0018 Å
• b: 18.177 ± 0.002 Å
• c: 33.267 ± 0.004 Å
• α: 96.052 ± 0.004°
• β: 95.278 ± 0.004°
• γ: 108.469 ± 0.003°
• Cell volume: 8970.9 ± 1.8 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1029
• Residual factor for significantly intense reflections: 0.0623
• Weighted residual factors for significantly intense reflections: 0.163
• Weighted residual factors for all reflections included in the refinement: 0.1824
• Goodness-of-fit parameter for all reflections included in the refinement: 0.968
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No