Information card for entry 7242863

Structure parameters

• Formula: C41 H36 Cl Co4 N11 O10 S4
• Calculated formula: C41 H36 Cl Co4 N11 O10 S4
• SMILES: [Co]12345[S]6c7c8[O]2[Co]29%10([S](c8ccc7)c7c8[O]9[Co]9%11%12([S](c8ccc7)c7c8[O]%11[Co]%11([S](c8ccc7)c7c([O]3%11)c6ccc7)([Cl]129)([O]=CO4)[n]1c[nH]c2c1[n]%12cnc2N)[O]=CO%10)[n]1c2n5cnc2c(nc1)N.O=CN(C)C.C(O)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: 19.899 ± 0.003 Å
• b: 18.907 ± 0.003 Å
• c: 25.949 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 9763 ± 3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 7
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0574
• Residual factor for significantly intense reflections: 0.0348
• Weighted residual factors for significantly intense reflections: 0.0666
• Weighted residual factors for all reflections included in the refinement: 0.0742
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No