Information card for entry 7225244

Structure parameters

• Formula: C139 H155 N7 O26 Zn8
• Calculated formula: C139 H155 N7 O26 Zn8
• SMILES: [Zn]123(Oc4c5[O]1[Zn]16(Oc5c5cc4C(c4cc7c8O[Zn]9%10([O]%11[Zn]%12(Oc4c8%11)(Oc4c8cc(c(O3)c4[O]2%12)C(c2cc3c4O[Zn]%11([O]%12[Zn]%13%14(Oc%15c(C(c%16cc(C7CCCCCC)c7O[Zn]%17%18([O]%19[Zn]%20(Oc%16c7%19)([O]%14c7c(O%13)c(C3CCCCCC)cc(c7O%20)C(c3cc(c(O%10)c([O]9%18)c3O%17)C8CCCCCC)CCCCCC)[n]3ccccc3)[n]3ccccc3)CCCCCC)cc(c(O%11)c%12%15)C5CCCCCC)[n]3ccccc3)([O]6c4c2O1)[n]1ccccc1)CCCCCC)[OH2])[OH2])CCCCCC)[n]1ccccc1)[n]1ccccc1.n1ccccc1
• Title of publication: Metal exchange study of pyrogallol[4]arene based dimers
• Authors of publication: Kumari, Harshita; Mayhan, Collin M.; Barnes, Charles L.; Deakyne, Carol A.; Atwood, Jerry L.
• Journal of publication: CrystEngComm
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 26
• Pages of publication: 4909
• a: 17.042 ± 0.01 Å
• b: 19.312 ± 0.011 Å
• c: 25.505 ± 0.015 Å
• α: 111.723 ± 0.008°
• β: 93.518 ± 0.008°
• γ: 102.47 ± 0.008°
• Cell volume: 7521 ± 8 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.3279
• Residual factor for significantly intense reflections: 0.1297
• Weighted residual factors for significantly intense reflections: 0.3363
• Weighted residual factors for all reflections included in the refinement: 0.446
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No