Information card for entry 4510866

Structure parameters

• Formula: C180 H116 Cl2 Co12 N0 Na2 O31 P6 S12
• Calculated formula: C180 H108 Cl2.01 Co12 Na2 O30 P6 S12
• SMILES: [O]12c3c4[S]5c6c7[O]8[Co]925[O]=P2(c5ccccc5)[O]5[Co]%10%118[Cl][Co]8%121[O]1P(=[O][Co]%13%14%15OP%16(=[O][Co]%17%18(O2)[O]2[Co]%19%20%21[Cl][Co]%22%235[O]%10P5(=[O][Co]%10%24(OP%25(=[O][Co]%26%27%28OP(=[O][Co]%29%30(O5)[O]%12c5c(Sc3cc(c4)c3ccccc3)cc(cc5[S]%30c3c([O]%11%29)c(Sc7cc(c6)c4ccccc4)cc(c3)c3ccccc3)c3ccccc3)([O]8[Co]341[O]%13c1c5cc(cc1[S]%15c1c6[O]%14[Co]([O]%16%19)([O]%20%25)([O]%27c7c(Sc6cc(c1)c1ccccc1)cc(cc7[S]%28c1c([O]%263)c(S5)cc(c1)c1ccccc1)c1ccccc1)[Cl]4)c1ccccc1)c1ccccc1)c1ccccc1)[O]%22c1c3Sc4c([O]%17%23)c([S]%18c5c2c(Sc2c([O]%21%10)c([S]%24c1cc(c3)c1ccccc1)cc(c2)c1ccccc1)cc(c5)c1ccccc1)cc(c4)c1ccccc1)c1ccccc1)c1ccccc1)(O9)c1ccccc1.[Na+].[Na+]
• Title of publication: Generalized Synthesis of Calixarene-Based High-Nuclearity M4nNanocages (M = Ni or Co;n= 2‒6)
• Authors of publication: Su, Kongzhao; Jiang, Feilong; Qian, Jinjie; Gai, Yanli; Wu, Mingyan; Bawaked, Salem M.; Mokhtar, Mohamed; AL-Thabaiti, Shaeel A.; Hong, Maochun
• Journal of publication: Crystal Growth & Design
• Year of publication: 2014
• Journal volume: 14
• Journal issue: 6
• Pages of publication: 3116
• a: 24.017 ± 0.006 Å
• b: 28.969 ± 0.007 Å
• c: 31.279 ± 0.008 Å
• α: 90°
• β: 95.079 ± 0.005°
• γ: 90°
• Cell volume: 21677 ± 9 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 9
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0813
• Residual factor for significantly intense reflections: 0.0654
• Weighted residual factors for significantly intense reflections: 0.1874
• Weighted residual factors for all reflections included in the refinement: 0.2047
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No