Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4501229
Preview
| Coordinates | 4501229.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | (EDT-TTFI2)2,2,6-naphtalene bis(sulfonate) |
|---|---|
| Formula | C26 H14 I4 O6 S14 |
| Calculated formula | C26 H14 I4 O6 S14 |
| SMILES | C1(SC(=C(I)S1)I)=C1SC2=C(S1)SCCS2.c1c(cc2ccc(cc2c1)S(=O)(=O)[O-])S(=O)(=O)[O-].C1(SC(=C(I)S1)I)=C1SC2=C(S1)SCCS2 |
| Title of publication | Strong Iodine···Oxygen Interactions in Molecular Conductors Incorporating Sulfonate Anions |
| Authors of publication | Shin, Kyung-Soon; Brezgunova, Mariya; Jeannin, Olivier; Roisnel, Thierry; Camerel, Franck; Auban-Senzier, Pascale; Fourmigué, Marc |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2011 |
| Journal volume | 11 |
| Journal issue | 12 |
| Pages of publication | 5337 |
| a | 7.984 ± 0.0007 Å |
| b | 10.7355 ± 0.0009 Å |
| c | 11.4398 ± 0.001 Å |
| α | 101.32 ± 0.003° |
| β | 96.26 ± 0.003° |
| γ | 99.933 ± 0.003° |
| Cell volume | 936.62 ± 0.14 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0211 |
| Residual factor for significantly intense reflections | 0.0189 |
| Weighted residual factors for significantly intense reflections | 0.0421 |
| Weighted residual factors for all reflections included in the refinement | 0.0458 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.086 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179543 (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 4/50/12. |
4501229.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4501229.cif |
| 34819 | 2012-02-25 | ../uploads/cif-deposit/cod/cif Adding structures of 4501226, 4501227, 4501228, 4501229, 4501230 via cif-deposit CGI script. |
4501229.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.