Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4315616
Preview
| Coordinates | 4315616.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | Ni(Cl4TMTAA).C60.2CS2 |
|---|---|
| Formula | C84 H18 Cl4 N4 Ni S4 |
| Calculated formula | C84 H18 Cl4 N4 Ni S4 |
| SMILES | c12c(N3C(=CC(C)=[N]4[Ni]53[N]2=C(C=C(N5c2c4cc(c(c2)Cl)Cl)C)C)C)cc(c(c1)Cl)Cl.S=C=S.c12c3c4c5c6c2c2c7c8c1c1c3c3c9c4c4c5c5c%10c%11c%12c%13c%14c%15c%16c%17c%18c%14c%12c%12c%14c(c4c%10%12)c9c4c(c%17c9c%10c(c8c8c7c7c%12c(c%11c5c6c2%12)c%13c7c%15c8c%16%10)c1c9c34)c%18%14.S=C=S |
| Title of publication | New Tetraazaannulene Hosts for Fullerenes |
| Authors of publication | Jimmy U. Franco; Justin C. Hammons; Daniel Rios; Marilyn M. Olmstead |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2010 |
| Journal volume | 49 |
| Pages of publication | 5120 - 5125 |
| a | 21.6523 ± 0.0015 Å |
| b | 13.1967 ± 0.0009 Å |
| c | 19.5618 ± 0.0013 Å |
| α | 90° |
| β | 106.583 ± 0.003° |
| γ | 90° |
| Cell volume | 5357.1 ± 0.6 Å3 |
| Cell temperature | 90 ± 2 K |
| Ambient diffraction temperature | 90 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.04 |
| Residual factor for significantly intense reflections | 0.0347 |
| Weighted residual factors for significantly intense reflections | 0.092 |
| Weighted residual factors for all reflections included in the refinement | 0.0961 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.032 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179236 (current) | 2016-03-23 | cif/4/31/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/31/56. |
4315616.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4315616.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4315616.cif |
| 8772 | 2011-02-08 | ../uploads/cif-deposit/cod/cif Adding structures of 4315616 via cif-deposit CGI script. |
4315616.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.