Information card for entry 7121025

Structure parameters

• Common name: P3R1C4, Zn, DMF, H2O
• Chemical name: C-butylpyrogallol[3]resorcin[1]arene, zinc, dimethylformamide, water
• Formula: C300 H354 N12 O86 Zn18
• Calculated formula: C300 H354 N12 O86 Zn18
• SMILES: c1c2c3c4c5c1C(c1cc(c(O)cc1O)C(c1cc6c7O[Zn]89([O]%10c7c1O[Zn]1%10([OH2])([OH2])Oc7c%10C(c%11cc(C(c%12cc%13c%14c%15c%12O[Zn]%12%16([O]%15[Zn]%15(O%14)([O]%14c%17c%18O[Zn]%19%14([O]%16c%14c(c%16cc(c%14O%19)C(c%14cc%19C(c%20cc(c%21c%22c%20O[Zn]%20%23([O]%22[Zn]([O]4[Zn]4(O3)([O]%23c3c(O%20)c%20C(c%22cc%23C(c%24cc(C(c%25cc(c%26c%27c%25O[Zn]%25%28([O]%27[Zn]%27([O]%29c%30c(O[Zn]%31%29([O]%28c%28c(c%29cc(c%28O%31)C(c%28cc%31C(c%32cc(c%33c%34c%32O[Zn]%32%35(Oc%36c(C(c(c%10)c%10O[Zn]%37([O]1c7%10)(Oc%31c(c%28O8)[O]9%37)[OH2])CCCC)cc(c1c%36[O]%32[Zn]7(Oc8c9cc(c%10c8[O]7[Zn](O%10)(O%33)([O]%34%35)[O]=CN(C)C)C(c7cc(c(O)cc7O)C(c7cc(c8O[Zn]%10%28([O]%31c(c%19O[Zn]%19%31([O]%31c(c%23O[Zn]%23%31(Oc7c8[O]%10%23)([OH2])[OH2])c%22O%19)[OH2])c%14O%28)[OH2])C(c%18cc(c%17O%15)C9CCCC)CCCC)CCCC)CCCC)(O1)[O]=CN(C)C)C%13CCCC)[O]=CN(C)C)C(c1cc(c(cc1O)O)C%29CCCC)CCCC)CCCC)CCCC)O%25)[O]=CN(C)C)c(C6CCCC)cc(c%30O%27)C2CCCC)([O]=CN(C)C)O%26)[O]=CN(C)C)C(c(c%20)c3O4)CCCC)CCCC)c(O)cc%24O)CCCC)CCCC)[O]=CN(C)C)(O5)(O%21)[O]=CN(C)C)[O]=CN(C)C)C(c1cc(c(cc1O)O)C%16CCCC)CCCC)CCCC)CCCC)O%12)[O]=CN(C)C)[O]=CN(C)C)[O]=CN(C)C)CCCC)c(O)cc%11O)CCCC)[OH2])CCCC)CCCC
• Title of publication: A M₁₈L₆ metal-organic nanocapsule with open windows using mixed macrocycles.
• Authors of publication: Zhang, Chen; Sikligar, Kanishka; Patil, Rahul S.; Barnes, Charles L.; Baker, Gary A.; Atwood, Jerry L.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2018
• Journal volume: 54
• Journal issue: 6
• Pages of publication: 635 - 637
• a: 27.2432 ± 0.0017 Å
• b: 36.646 ± 0.0018 Å
• c: 21.3526 ± 0.0011 Å
• α: 90°
• β: 117.492 ± 0.002°
• γ: 90°
• Cell volume: 18910.2 ± 1.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 12
• Hermann-Mauguin space group symbol: C 1 2/m 1
• Hall space group symbol: -C 2y
• Residual factor for all reflections: 0.1612
• Residual factor for significantly intense reflections: 0.1407
• Weighted residual factors for significantly intense reflections: 0.4296
• Weighted residual factors for all reflections included in the refinement: 0.4756
• Goodness-of-fit parameter for all reflections included in the refinement: 2.258
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No