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Information card for entry 1542912
Preview
| Coordinates | 1542912.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C111 H81 Br2 F18 N15 O22 Zn5 |
|---|---|
| Calculated formula | C111 H81 Br2 F18 N15 O22 Zn5 |
| SMILES | Br[Zn](OC(=O)C(F)(F)F)(OC(=O)C(F)(F)F)OC(=O)C(F)(F)F.Br[Zn](OC(=O)C(F)(F)F)(OC(=O)C(F)(F)F)OC(=O)C(F)(F)F.[Zn]1234([OH2])[n]5c6cc(COc7ccc(C[N]8[Zn]9%10%11([OH2])[n]%12c%13cc(COc%14ccc(C[N]%15[Zn]%16%17([OH2])([n]%18c(cc(COc%19ccc(C[N]2=Cc2[n]4c(C=[N]3Cc3ccc(OCc4cc[n]9c%13c4)cc3)ccc2)cc%19)cc%18)c2[n]%16ccc(c2)COc2ccc(cc2)C[N]%10=Cc2[n]%11c(ccc2)C=8)[N](Cc2ccc(OCc3cc[n]1c6c3)cc2)=Cc1[n]%17c(ccc1)C=%15)cc%14)cc%12)cc7)cc5.O |
| Title of publication | [C‒H⋯anion] interactions mediate the templation and anion binding properties of topologically non-trivial metal‒organic structures in aqueous solutions |
| Authors of publication | Bilbeisi, Rana A.; Prakasam, Thirumurugan; Lusi, Matteo; El Khoury, Roberto; Platas-Iglesias, Carlos; Charbonnière, Loïc J.; Olsen, John-Carl; Elhabiri, Mourad; Trabolsi, Ali |
| Journal of publication | Chem. Sci. |
| Year of publication | 2016 |
| Journal volume | 7 |
| Journal issue | 4 |
| Pages of publication | 2524 |
| a | 23.023 ± 0.004 Å |
| b | 23.023 ± 0.004 Å |
| c | 16.459 ± 0.003 Å |
| α | 90° |
| β | 90° |
| γ | 120° |
| Cell volume | 7555 ± 2 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 147 |
| Hermann-Mauguin space group symbol | P -3 |
| Hall space group symbol | -P 3 |
| Residual factor for all reflections | 0.1205 |
| Residual factor for significantly intense reflections | 0.0933 |
| Weighted residual factors for significantly intense reflections | 0.2711 |
| Weighted residual factors for all reflections included in the refinement | 0.2957 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.067 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178854 (current) | 2016-03-22 | cif/ Adding structures of 1542912 via cif-deposit CGI script. |
1542912.cif |
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