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Information card for entry 4503162
Preview
| Coordinates | 4503162.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | {C~60~[CH~2~N(CH~3~)(CH~2~CH~3~)]CH~2~}I^.^CH~3~CH~2~I |
|---|---|
| Chemical name | N-methyl-N-ethyl-3,4-[60]fulleropyrrolidium iodide ethylliodide solvate |
| Formula | C67 H17 I2 N |
| Calculated formula | C67 H17 I2 N |
| SMILES | [I-].ICC.[N+]1(CC23C4(c5c6c7c2c2c8c9c7c7c6c6c%10c5c5c4c4c%11c3c2c2c3c%11c%11c4c4c5c5c%10c%10c6c6c7c7c9c9c8c2c2c3c3c%11c8c4c5c4c%10c5c6c7c6c9c2c2c3c8c4c5c62)C1)(C)CC |
| Title of publication | Bilayer Packing of Amphiphilic Cationic Fullerenes in Crystalline Salts: Models for Self-Assembled Nanostructures |
| Authors of publication | Chancellor, Christopher J.; Thorn, Adrienne A.; Beavers, Christine M.; Olmstead, Marilyn M.; Balch, Alan L. |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2008 |
| Journal volume | 8 |
| Journal issue | 3 |
| Pages of publication | 976 |
| a | 9.8929 ± 0.0018 Å |
| b | 17.476 ± 0.003 Å |
| c | 21.884 ± 0.004 Å |
| α | 90° |
| β | 94.645 ± 0.004° |
| γ | 90° |
| Cell volume | 3771.1 ± 1.2 Å3 |
| Cell temperature | 123 ± 2 K |
| Ambient diffraction temperature | 123 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0709 |
| Residual factor for significantly intense reflections | 0.0648 |
| Weighted residual factors for significantly intense reflections | 0.1819 |
| Weighted residual factors for all reflections included in the refinement | 0.1885 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.957 |
| Diffraction radiation wavelength | 0.7749 Å |
| Diffraction radiation type | synchrotron |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179562 (current) | 2016-03-24 | cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/31. |
4503162.cif |
| 120110 | 2014-07-12 | Adding DOIs to range 4/50 structures. | 4503162.cif |
| 41390 | 2012-03-13 | ../uploads/cif-deposit/cod/cif Adding structures of 4503162 via cif-deposit CGI script. |
4503162.cif |
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