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Information card for entry 4115219
Preview
| Coordinates | 4115219.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | bis-ethylene-dithiotetrathiafulvalene nitrobenz gallium salt |
|---|---|
| Chemical name | bis-ethylene-dithiotetrathiafulvalene nitrobenz gallium salt |
| Formula | C52 H40 Ga N O15 S32 |
| Calculated formula | C52 H40 Ga N O15 S32 |
| SMILES | C1CSC2=C(S1)SC(S2)=C1SC2=C(S1)SCCS2.O1C(=O)C(=O)O[Ga]231(OC(=O)C(O3)=O)OC(=O)C(O2)=O.O=N(=O)c1ccccc1.S1CCSC2=C1SC(S2)=C1SC2=C(S1)SCCS2.[OH3+].C1CSC2=C(S1)SC(S2)=C1SC2=C(S1)SCCS2.S1CCSC2=C1SC(S2)=C1SC2=C(S1)SCCS2 |
| Title of publication | Effect of Included Guest Molecules on the Normal State Conductivity and Superconductivity of β''-(ET)4[(H3O)Ga(C2O4)3].G (G = Pyridine, Nitrobenzene) |
| Authors of publication | Hiroki Akutsu; Akane Akutsu-Sato; Scott S. Turner; Delphine Le Pevelen; Peter Day; Vladimir Laukhin; Anne-Katrin Klehe; John Singleton; Derek A. Tocher; Michael R. Probert; Judith A. K. Howard |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2002 |
| Journal volume | 124 |
| Pages of publication | 12430 - 12431 |
| a | 10.2782 ± 0.0003 Å |
| b | 19.8733 ± 0.0006 Å |
| c | 35.0431 ± 0.0011 Å |
| α | 90° |
| β | 93.423 ± 0.001° |
| γ | 90° |
| Cell volume | 7145.2 ± 0.4 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 150 ± 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 | 0.0839 |
| Residual factor for significantly intense reflections | 0.0414 |
| Weighted residual factors for significantly intense reflections | 0.0811 |
| Weighted residual factors for all reflections included in the refinement | 0.0924 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.901 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178923 (current) | 2016-03-22 | cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/52. |
4115219.cif |
| 120077 | 2014-07-12 | Adding DOIs to range 4/11 structures. | 4115219.cif |
| 68662 | 2012-11-14 | cif/ Adding structures of 4115219 via cif-deposit CGI script. |
4115219.cif |
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