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Information card for entry 4324914
Preview
| Coordinates | 4324914.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C104.5 H10.63 F48 N Sc3 |
|---|---|
| Calculated formula | C104.5 F48 N Sc3 |
| SMILES | [Sc]12345N6[Sc]789[C]%10%11=C%12C%13(c%14c%15C%12(c%12c%16C%17(c%15c%15c%18c%14C%14(c%19c%13c%13c%20c%21c%19[C]%191=C%14C1(C%18=C%14C%15(C%15=C%17C%17(c%16c%16c%18c%12[C]7%11=[C]79[C]98=C(C%10%13C(F)(F)F)C%20(c8c%10C%21(C%11[C]4%19=[C]43[C]21=C1C2C3([C]%12%13C(C%141C(F)(F)F)=C%15[C]1%14[Sc]%15%196%12[C]%17=1C1C%16(c6c(C%187C(F)(F)F)c7C9(c8c8c9c%10C=%11C([C]54=2)(C2=C3C3=[C]%15(C=1c6c(c78)c3c92)[C]=%13%14%19)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F.c1(ccc(cc1)C)C |
| Title of publication | Synthesis, Isolation, and Addition Patterns of Trifluoromethylated D5h and Ih Isomers of Sc3N@C80: Sc3N@D5h-C80(CF3)18 and Sc3N@Ih-C80(CF3)14 |
| Authors of publication | Shangfeng Yang; Chuanbao Chen; Mingzhi Jiao; Nadezhda B. Tamm; Maria A. Lanskikh; Erhard Kemnitz; Sergey I. Troyanov |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2011 |
| Journal volume | 50 |
| Pages of publication | 3766 - 3771 |
| a | 30.718 ± 0.003 Å |
| b | 15.019 ± 0.001 Å |
| c | 38.04 ± 0.004 Å |
| α | 90° |
| β | 92.84 ± 0.01° |
| γ | 90° |
| Cell volume | 17528 ± 3 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.205 |
| Residual factor for significantly intense reflections | 0.1791 |
| Weighted residual factors for significantly intense reflections | 0.3935 |
| Weighted residual factors for all reflections included in the refinement | 0.4029 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.091 |
| Diffraction radiation wavelength | 0.905 Å |
| Diffraction radiation type | synchrotron |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176467 (current) | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4. |
4324914.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4324914.cif |
| 43365 | 2012-03-14 | ../uploads/cif-deposit/cod/cif Adding structures of 4324914 via cif-deposit CGI script. |
4324914.cif |
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Users of the data should acknowledge the original authors of the
structural data.