Information card for entry 4349026

Structure parameters

• Chemical name: 3-Ni
• Formula: C144 H144 N4 Ni8 O42 S8
• Calculated formula: C144 H140 N4 Ni8 O42 S8
• SMILES: c12[O]3[Ni]4567[O]89[Ni]%10%11%12%13[O]5c5c%14S(=[O]%10)(=O)c%10c%15[O]%11[Ni]%11%16%178[O]=S(=O)(c%15cc(c%10)C(C)(C)C)c8c%10[O]%11[Ni]%1139([O]=S(c2cc(cc1S(=[O]4)(c5cc(c%14)C(C)(C)C)=O)C(C)(C)C)(c%10cc(c8)C(C)(C)C)=O)[O]=C(c1ccc(CNCc2ccc(C3=[O][Ni]4589OC(c%10ccc(cc%10)CNCc%10ccc(C(=[O]%13)O%16)cc%10)=[O][Ni]%10%13%14%15OC(c%16ccc(CNCc%18ccc(C(=[O]6)O%12)cc%18)cc%16)=[O][Ni]6%12%16%18[O]4%10[Ni]4%10([O]9c9c%19S(=[O]4)(=O)c4c([O]6%10)c(S(=[O]%12)(c6c(c(S(c%10c(c(cc(c%10)C(C)(C)C)S(=[O]8)(=O)c9cc(c%19)C(C)(C)C)[O]5%13)(=[O]%15)=O)cc(c6)C(C)(C)C)[O]%14%16)=O)cc(c4)C(C)(C)C)(O3)[O]=C(c3ccc(cc3)CNCc3ccc(cc3)C(O7)=[O]%11)O%18)cc2)cc1)O%17
• Title of publication: Designing structurally tunable and functionally versatile synthetic supercontainers
• Authors of publication: Dai, Feng-Rong; Qiao, Yupu; Wang, Zhenqiang
• Journal of publication: Inorganic Chemistry Frontiers
• Year of publication: 2016
• Journal volume: 3
• Journal issue: 2
• Pages of publication: 243
• a: 12.968 ± 0.002 Å
• b: 13.91 ± 0.003 Å
• c: 27.919 ± 0.005 Å
• α: 79.284 ± 0.002°
• β: 83.244 ± 0.002°
• γ: 67.342 ± 0.002°
• Cell volume: 4560.5 ± 1.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0631
• Residual factor for significantly intense reflections: 0.0487
• Weighted residual factors for significantly intense reflections: 0.1341
• Weighted residual factors for all reflections included in the refinement: 0.141
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No