Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4508587
Preview
| Coordinates | 4508587.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | (ET)4 ABS 4H2O |
|---|---|
| Formula | C54 H48 O10 S34 |
| Calculated formula | C54 H40 O10 S34 |
| SMILES | C1CSC2=C(S1)SC(S2)=C1SC2=C(S1)SCCS2.O=S(=O)([O-])c1ccc2c(c1)cc1ccc(cc1c2)S(=O)(=O)[O-].O.O.C1CSC2=C(S1)SC(S2)=C1SC2=C(S1)SCCS2.C1CSC2=C(S1)SC(S2)=C1SC2=C(S1)SCCS2.O.O.C1CSC2=C(S1)SC(S2)=C1SC2=C(S1)SCCS2 |
| Title of publication | Correlation between Metal‒Insulator Transition and Hydrogen-Bonding Network in the Organic Metal δ-(BEDT-TTF)4[2,6-Anthracene-bis(sulfonate)]·(H2O)4 |
| Authors of publication | Camerel, Franck; Le Helloco, Guillaume; Guizouarn, Thierry; Jeannin, Olivier; Fourmigué, Marc; Frąckowiak, Arkadiusz; Olejniczak, Iwona; Świetlik, Roman; Marino, Andrea; Collet, Eric; Toupet, Loic; Auban-Senzier, Pascale; Canadell, Enric |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2013 |
| Journal volume | 13 |
| Journal issue | 11 |
| Pages of publication | 5135 |
| a | 17.0424 ± 0.0004 Å |
| b | 13.1358 ± 0.0002 Å |
| c | 16.7881 ± 0.0004 Å |
| α | 90° |
| β | 106.441 ± 0.002° |
| γ | 90° |
| Cell volume | 3604.61 ± 0.14 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.1154 |
| Residual factor for significantly intense reflections | 0.0812 |
| Weighted residual factors for significantly intense reflections | 0.2441 |
| Weighted residual factors for all reflections included in the refinement | 0.2679 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.104 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179621 (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 4/50/85. |
4508587.cif |
| 91622 | 2013-12-13 | cif/ Adding structures of 4508581, 4508582, 4508583, 4508584, 4508585, 4508586, 4508587, 4508588, 4508589, 4508590, 4508591 via cif-deposit CGI script. |
4508587.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.