Information card for entry 4515283

Structure parameters

• Formula: C81 H80 Cl2 N2 O22 Zr6
• Calculated formula: C81 H80 Cl2 N2 O22 Zr6
• SMILES: [Zr]12345678([O]9[Zr]%10%11%12%13%14%15([OH][Zr]%16%17%18%19%209([OH]1)([O]=C(O%11)c1ccc(Cc9ccc(C%11=[O][Zr]%21%22%23%24%25%26%27([OH][Zr]%28%29%30%31%32%33([OH][Zr]%34%35%36%37([OH]%21)([O]%23%28)([O]=C(O%22)c%21ccc(Cc%22ccc(C(=[O]%10)O3)cc%22)cc%21)(OC(=[O]%29)c3ccc(cc3)Cc3ccc(C(O%16)=[O]4)cc3)[cH]3[cH]%37[cH]%34[cH]%35[cH]%363)(O%11)[cH]3[cH]%30[cH]%33[cH]%31[cH]%323)[cH]3[cH]%25[cH]%26[cH]%24[cH]%273)cc9)cc1)[cH]1[cH]%17[cH]%18[cH]%20[cH]%191)([OH]2)[cH]1[cH]%14[cH]%15[cH]%13[cH]%121)[cH]1[cH]6[cH]5[cH]7[cH]81.[Cl-].[Cl-].O=CN(C)C.O=CN(C)C
• Title of publication: Porous Zr₆L₃ Metallocage with Synergetic Binding Centers for CO₂.
• Authors of publication: Lee, Soochan; Lee, Jeong Hyeon; Kim, Jin Chul; Lee, Sungmin; Kwak, Sang Kyu; Choe, Wonyoung
• Journal of publication: ACS applied materials & interfaces
• Year of publication: 2018
• Journal volume: 10
• Journal issue: 10
• Pages of publication: 8685 - 8691
• a: 31.681 ± 0.006 Å
• b: 13.796 ± 0.003 Å
• c: 51.247 ± 0.01 Å
• α: 90°
• β: 100.14 ± 0.03°
• γ: 90°
• Cell volume: 22049 ± 8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0572
• Residual factor for significantly intense reflections: 0.052
• Weighted residual factors for significantly intense reflections: 0.1452
• Weighted residual factors for all reflections included in the refinement: 0.1486
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No