Information card for entry 4515284

Structure parameters

• Formula: C72 H60 Cl2 N0 O26 S3 Zr6
• Calculated formula: C72 H60 Cl2 O26 S3 Zr6
• SMILES: [Zr]12345678([O]9[Zr]%10%11%12%13%14%15([OH]1)([O]=C(O4)c1ccc(S(=O)(=O)c4ccc(C%16=[O][Zr]%17%18%19%20%21%22%23([O]%24[Zr]%25%26%27%28%29%30([OH][Zr]%31%32%33%34%24([OH]%18)(O%16)([O]=C(O%26)c%16ccc(S(=O)(=O)c%18ccc(C(O%10)=[O][Zr]%10%24%26%359([OH]2)([OH]%11)(OC(=[O]3)c2ccc(S(=O)(=O)c3ccc(C(O%19)=[O]%25)cc3)cc2)[cH]2[cH]%26[cH]%35[cH]%24[cH]%102)cc%18)cc%16)[cH]2[cH]%31[cH]%32[cH]%33[cH]%342)([OH]%17)[cH]2[cH]%28[cH]%27[cH]%29[cH]%302)[cH]2[cH]%22[cH]%23[cH]%21[cH]%202)cc4)cc1)[cH]1[cH]%13[cH]%12[cH]%15[cH]%141)[cH]1[cH]6[cH]7[cH]8[cH]51.[Cl-].[Cl-]
• 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: 13.093 ± 0.003 Å
• b: 20.8 ± 0.004 Å
• c: 39.643 ± 0.008 Å
• α: 90°
• β: 94.91 ± 0.03°
• γ: 90°
• Cell volume: 10757 ± 4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.06
• Residual factor for significantly intense reflections: 0.0569
• Weighted residual factors for significantly intense reflections: 0.1486
• Weighted residual factors for all reflections included in the refinement: 0.1506
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No