Information card for entry 7245449

Structure parameters

• Formula: C190 H269 N22 Ni6 O54 S8
• Calculated formula: C142 H157 N6 Ni6 O38 S8
• SMILES: [Ni]12345[O]6[Ni]789(Oc%10c%11S(=O)(=O)c%12cc(cc%13S%14(=[O][Ni]([O]2c2c(S(=[O]1)(=O)c1cc(cc(S(=[O]7)(=O)c%10cc(c%11)C(C)(C)C)c61)C(C)(C)C)cc(cc%142)C(C)(C)C)(Oc%12%13)([O]38)([O]=CN(C)C)[O]=C(O5)c1cc2c(n(c3ccc(cc23)C2=[O][Ni]3567[O]8[Ni]%10%11(Oc%12c%13S(=O)(=O)c%14cc(cc%15S%16(=[O][Ni]([O]5c5c(S(=[O]3)(=O)c3cc(cc(S(=[O]%10)(=O)c%12cc(c%13)C(C)(C)C)c83)C(C)(C)C)cc(cc%165)C(C)(C)C)(Oc%14%15)([O]6%11)([O]=CN(C)C)[O]=C(O7)c3ccc5n(c6c(cc(C(=[O]4)O9)cc6)c5c3)Cc3ccc(cc3)C(C)(C)C)=O)C(C)(C)C)([O]=CN(C)C)O2)Cc2ccc(cc2)C(C)(C)C)cc1)=O)C(C)(C)C)[O]=CN(C)C
• Title of publication: Controlling phase in low-nuclearity calixarene-capped porous coordination cages with ligand functionalization
• Authors of publication: Dworzak, Michael R.; Rowland, Casey A.; Yap, Glenn P. A.; Bloch, Eric D.
• Journal of publication: CrystEngComm
• Year of publication: 2022
• a: 46.824 ± 0.01 Å
• b: 23.576 ± 0.005 Å
• c: 40.269 ± 0.009 Å
• α: 90°
• β: 102.204 ± 0.012°
• γ: 90°
• Cell volume: 43449 ± 16 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 6
• 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: 0.1496
• Residual factor for significantly intense reflections: 0.1039
• Weighted residual factors for significantly intense reflections: 0.3
• Weighted residual factors for all reflections included in the refinement: 0.3344
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No