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Information card for entry 4132718
Preview
| Coordinates | 4132718.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C168 H84 Mo12 N12 O68 |
|---|---|
| Calculated formula | C168 H84 Mo12 N12 O68 |
| SMILES | C12c3cc4c(cc3)[nH]c3c4cc(cc3)C3=[O][Mo]456([Mo]78(O3)[O]=C(c3cc9c([nH]c%10c9cc(cc%10)C9=[O][Mo]%10%11%12([O]=C%13O[Mo]%14%10(O9)[O]=C(c9cc%10c%15cc(C%16=[O][Mo]%17%18%19[O]=C(c%20cc%21c%22cc(C(=[O]6)O8)ccc%22[nH]c%21cc%20)O[Mo]6%19([O]=C(c8cc%19c(cc8)[nH]c8c%19cc(cc8)C8=[O][Mo]%19%20%21[Mo]%22(O8)([O]=C(c8cc%23c([nH]c%24c%23cc(cc%24)C%23=[O][Mo]%24%25%26[Mo]([O]=C(c%27cc%28c%29cc(C%30=[O][Mo]%31%32(O1)([O]=C(O[Mo]%31([O]=2)(O%30)([OH2])[O]=C(c1cc2c%30cc(C(=[O]%21)O%22)ccc%30[nH]c2cc1)O%32)c1cc2c([nH]c%21c2cc%13cc%21)cc1)[OH2])ccc%29[nH]c%28cc%27)O%24)([O]=C(c1cc2c%13cc(C(O5)=[O]7)ccc%13[nH]c2cc1)O%25)([OH2])(OC(=[O]%26)c1cc2c5cc(C(O%18)=[O]6)ccc5[nH]c2cc1)O%23)cc8)O%19)[O]=C(c1cc2c([nH]c5c2cc(cc5)C(O%12)=[O]%14)cc1)O%20)O%17)O%16)ccc%15[nH]c%10cc9)O%11)[OH2])cc3)O4)[OH2].O.O.O.O.O.O.O.O.O.O.O.O.O.O.O |
| Title of publication | Methane Storage in Paddlewheel-Based Porous Coordination Cages. |
| Authors of publication | Rowland, Casey A.; Lorzing, Gregory R.; Gosselin, Eric J.; Trump, Benjamin A.; Yap, Glenn P. A.; Brown, Craig M.; Bloch, Eric D. |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2018 |
| Journal volume | 140 |
| Journal issue | 36 |
| Pages of publication | 11153 - 11157 |
| a | 24.1875 ± 0.0005 Å |
| b | 28.6009 ± 0.0007 Å |
| c | 24.5462 ± 0.0005 Å |
| α | 90° |
| β | 97.121 ± 0.001° |
| γ | 90° |
| Cell volume | 16849.7 ± 0.6 Å3 |
| Cell temperature | 200 ± 2 K |
| Ambient diffraction temperature | 200 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.1334 |
| Residual factor for significantly intense reflections | 0.0863 |
| Weighted residual factors for significantly intense reflections | 0.2286 |
| Weighted residual factors for all reflections included in the refinement | 0.2929 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.038 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 242639 (current) | 2019-11-26 | cif/ Adding structures of 4132718 via cif-deposit CGI script. |
4132718.cif |
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Users of the data should acknowledge the original authors of the
structural data.