Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4501187
Preview
| Coordinates | 4501187.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C64 H28 Br F6 I4 S8 |
|---|---|
| Calculated formula | C64 H28 Br F6 I4 S8 |
| SMILES | IC#Cc1ccc(C#Cc2c(c(c3c(c(c(c(c3F)C#Cc3ccc(cc3)C#CI)F)C#Cc3ccc(cc3)C#CI)F)c(c(c2F)C#Cc2ccc(cc2)C#CI)F)F)cc1.S1C(SC2=C1SCCCS2)=C1SC2=C(S1)SCCCS2.[Br-] |
| Title of publication | Halogen-Bonded, Eight-fold PtS-Type Interpenetrated Supramolecular Network. A Study toward Redundant and Cross-Bar Supramolecular Nanowire Crystal |
| Authors of publication | Lieffrig, Julien; Yamamoto, Hiroshi M.; Kusamoto, Tetsuro; Cui, Henbo; Jeannin, Olivier; Fourmigué, Marc; Kato, Reizo |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2011 |
| Journal volume | 11 |
| Journal issue | 10 |
| Pages of publication | 4267 |
| a | 12.098 ± 0.002 Å |
| b | 16.807 ± 0.003 Å |
| c | 34.29 ± 0.007 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 6972 ± 2 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 72 |
| Hermann-Mauguin space group symbol | I b a m |
| Hall space group symbol | -I 2 2c |
| Residual factor for all reflections | 0.1289 |
| Residual factor for significantly intense reflections | 0.075 |
| Weighted residual factors for significantly intense reflections | 0.1899 |
| Weighted residual factors for all reflections included in the refinement | 0.2163 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.126 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179542 (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 4/50/11. |
4501187.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4501187.cif |
| 34796 | 2012-02-25 | ../uploads/cif-deposit/cod/cif Adding structures of 4501187, 4501188 via cif-deposit CGI script. |
4501187.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.