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Information card for entry 4515284
Preview
Coordinates | 4515284.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C72 H60 Cl2 N0 O26 S3 Zr6 |
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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 Zr<sub>6</sub>L<sub>3</sub> Metallocage with Synergetic Binding Centers for CO<sub>2</sub>. |
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 Å3 |
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 |
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The link is: https://www.crystallography.net/4515284.html
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