Information card for entry 7110093

Structure parameters

• Formula: C188 H231 Cl8 N39 O39 S8 Zn8
• Calculated formula: C128 H96 Cl8 N24 O24 S8 Zn8
• SMILES: [Zn]12345OC(=[N]6[Zn]7(SC(=[N]46)NC(=[O]1)c1ccccc1)SC1=[N]4[Zn]68(OC(=[N]74)COc4ccc(Cl)cc4)(OC(=[N]1)c1ccccc1)OC(=[N]1[Zn]4(SC(=[N]81)NC(=[O]6)c1ccccc1)SC1=[N]6[Zn]78(OC(=[N]46)COc4ccc(Cl)cc4)([O]=C(N1)c1ccccc1)OC(=[N]1[Zn]4(SC(=[N]81)NC(=[O]7)c1ccccc1)SC1=[N]6[Zn]78(OC(=[N]46)COc4ccc(Cl)cc4)([O]=C(N1)c1ccccc1)OC(=[N]1[Zn]4(SC(=[N]81)NC(=[O]7)c1ccccc1)SC(=[N]5[N]4=C(O2)COc1ccc(Cl)cc1)NC(=[O]3)c1ccccc1)COc1ccc(Cl)cc1)COc1ccc(Cl)cc1)COc1ccc(Cl)cc1)COc1ccc(Cl)cc1
• Title of publication: An electron-deficient metallocavitand with an unusual selectivity towards substituted benzene derivatives during co-crystallizations
• Authors of publication: Chang-Cang Huang; Jian-Jun Liu; Yong Chen; Mei-Jin Lin
• Journal of publication: Chem.Commun.
• Year of publication: 2013
• Journal volume: 49
• Pages of publication: 11512
• a: 18.823 ± 0.004 Å
• b: 19.042 ± 0.004 Å
• c: 31.313 ± 0.006 Å
• α: 96.46 ± 0.03°
• β: 102.02 ± 0.03°
• γ: 90.42 ± 0.03°
• Cell volume: 10902 ± 4 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1192
• Residual factor for significantly intense reflections: 0.0803
• Weighted residual factors for significantly intense reflections: 0.2066
• Weighted residual factors for all reflections included in the refinement: 0.2294
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No