Information card for entry 7112648

Structure parameters

• Formula: C224 H216 Ni16 O84 S16
• Calculated formula: C224 H208 Ni16 O84 S16
• SMILES: c12[O]3[Ni]4567[O]89[Ni]%10%11%123[O]=S3(=O)c%13c%14[O]%12[Ni]%12%15%16%17[O]=S(=O)(c%14cc(c%13)C(C)(C)C)c%13c8c(cc(c%13)C(C)(C)C)S8(=O)c%13c(c(S(c1cc(cc23)C(C)(C)C)(=[O]4)=O)cc(c%13)C(C)(C)C)[O]6[Ni]19([O]%17%12)([O]=8)[O]=C(O%15)c2cccc(c2)C2=[O][Ni]3468[O]9[Ni]%12%13%14(O2)[O]2[Ni]%15%17%18%19[O]3%12[Ni]3%12([O]%17c%17c%20S(=[O]%15)(=O)c%15c2c(cc(c%15)C(C)(C)C)S(=[O]%13)(=O)c2c9c(cc(c2)C(C)(C)C)S(=[O]6)(=O)c2c([O]4%12)c(cc(c2)C(C)(C)C)S(=[O]3)(=O)c%17cc(c%20)C(C)(C)C)([O]=C(O8)c2cccc(c2)C(=[O]5)O1)[O]=C(O%19)c1cccc(c1)C1=[O][Ni]2345[O]68[Ni]9%12%13([O]=C(c%15cccc(c%15)C(=[O]%14)O%18)O2)[O]=C2O[Ni]6%14%15%17[O]6[Ni]8%18(O1)([O]4c1c4S(=[O]5)(=O)c5c([O]3%12)c(cc(c5)C(C)(C)C)S(=[O]9)(=O)c3c([O]%13%15)c(cc(c3)C(C)(C)C)S(=[O]%14)(=O)c3c6c(cc(c3)C(C)(C)C)S(=[O]%18)(=O)c1cc(c4)C(C)(C)C)[O]=C(O%17)c1cccc(c1)C1=[O][Ni]3456[O]8[Ni]9%12%13(O1)[O]1[Ni]%14%15%17([O]=C(O%13)c%13cccc(C(=[O]7)O%10)c%13)[O]39[Ni]37([O]=C(c9cccc(C(=[O]%11)O%16)c9)O%17)([O]=C(O6)c6cccc2c6)[O]%15c2c6S(=[O]%14)(=O)c9c1c(cc(c9)C(C)(C)C)S(=[O]%12)(=O)c1c8c(cc(c1)C(C)(C)C)S(=[O]5)(=O)c1c([O]47)c(cc(c1)C(C)(C)C)S(=[O]3)(=O)c2cc(c6)C(C)(C)C
• Title of publication: Modulating guest binding in sulfonylcalixarene-based metal-organic supercontainers
• Authors of publication: Feng-Rong Dai; Dustin C. Becht; Zhenqiang Wang
• Journal of publication: Chem.Commun.
• Year of publication: 2014
• Journal volume: 50
• Pages of publication: 5385
• a: 18.4577 ± 0.0011 Å
• b: 19.1682 ± 0.0011 Å
• c: 25.4945 ± 0.0015 Å
• α: 90.175 ± 0.001°
• β: 99.653 ± 0.001°
• γ: 91.189 ± 0.001°
• Cell volume: 8890.2 ± 0.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0611
• Residual factor for significantly intense reflections: 0.0501
• Weighted residual factors for significantly intense reflections: 0.1514
• Weighted residual factors for all reflections included in the refinement: 0.1591
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No