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Information card for entry 4503161
Preview
| Coordinates | 4503161.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | C60pipH+ Rh(CO)2Cl2- .2CS2 |
|---|---|
| Formula | C68 H9 Cl2 N2 O2 Rh S4 |
| Calculated formula | C68 H9 Cl2 N2 O2 Rh S4 |
| SMILES | C123C4(c5c6c7c1c1c8c9c7c7c6c6c%10c5c5c4c4c%11c2c1c1c2c%11c%11c4c4c5c5c%10c%10c6c6c7c7c9c9c8c1c1c2c2c%11c8c4c5c4c%10c5c6c7c6c9c1c1c2c8c4c5c61)N1CC[NH+]3CC1.[Rh](Cl)(Cl)(C#[O])C#[O].S=C=S.S=C=S |
| 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 | 10.0021 ± 0.0004 Å |
| b | 13.5113 ± 0.0005 Å |
| c | 16.6519 ± 0.0006 Å |
| α | 76.031 ± 0.003° |
| β | 89.573 ± 0.004° |
| γ | 75.374 ± 0.003° |
| Cell volume | 2109.61 ± 0.14 Å3 |
| Cell temperature | 90 ± 2 K |
| Ambient diffraction temperature | 90 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0569 |
| Residual factor for significantly intense reflections | 0.0384 |
| Weighted residual factors for significantly intense reflections | 0.0916 |
| Weighted residual factors for all reflections included in the refinement | 0.0963 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.065 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| 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. |
4503161.cif |
| 120110 | 2014-07-12 | Adding DOIs to range 4/50 structures. | 4503161.cif |
| 41389 | 2012-03-13 | ../uploads/cif-deposit/cod/cif Adding structures of 4503161 via cif-deposit CGI script. |
4503161.cif |
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