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Information card for entry 4328620
Preview
| Coordinates | 4328620.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C160 H76 Cd2 I2 N12 S8 |
|---|---|
| Calculated formula | C160 H76 Cd2 I2 N12 S8 |
| SMILES | I[Cd]12([S]=C(S1)N(CC)CC)[S]=C(S2)N(CC)CC.I[Cd]12([S]=C(S1)N(CC)CC)[S]=C(S2)N(CC)CC.n1(c[n+](cc1)C)C.n1(c[n+](cc1)C)C.n1(c[n+](cc1)C)C.n1(c[n+](cc1)C)C.C12(c3c4c5c1c1c6c7c5c5c8c4c4c9c3c3c%10[C+]2c2c%11c%10c%10c%12c%13c%14c%15c%16c%17c%18c%15c%12c%12c%10c3c9c3c%12c%18c9c%10c%17c%12c(c5c7c5c%12c%16c7c5c6c(c12)c(c%147)c%11%13)c%10c8c4c39)C12c3c4c5c1c1c6c7c5c5c8c4c4c9c3c3c%10[C+]2c2c%11c%10c%10c%12c%13c%14c%15c%16c%17c%18c%15c%12c%12c%10c3c9c3c%12c%18c9c%10c%17c%12c(c5c7c5c%12c%16c7c5c6c(c12)c(c%147)c%11%13)c%10c8c4c39 |
| Title of publication | Effect of the Cooling Rate on Dimerization of C60.- in Fullerene Salt (DMI+)2.(C60.-).{Cd(Et2NCS2)2I-} |
| Authors of publication | Dmitri V. Konarev; Salavat S. Khasanov; Akihiro Otsuka; Hideki Yamochi; Gunzi Saito; Rimma N. Lyubovskaya |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2012 |
| Journal volume | 51 |
| Pages of publication | 3420 - 3426 |
| a | 15.9638 ± 0.0007 Å |
| b | 16.1658 ± 0.0007 Å |
| c | 21.4127 ± 0.0007 Å |
| α | 90° |
| β | 90° |
| γ | 90.424 ± 0.004° |
| Cell volume | 5525.8 ± 0.4 Å3 |
| Cell temperature | 120 ± 0.1 K |
| Ambient diffraction temperature | 120 ± 0.1 K |
| Number of distinct elements | 6 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 1 21 |
| Hall space group symbol | P 2c |
| Residual factor for all reflections | 0.0877 |
| Residual factor for significantly intense reflections | 0.0713 |
| Weighted residual factors for significantly intense reflections | 0.182 |
| Weighted residual factors for all reflections included in the refinement | 0.1939 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.112 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179389 (current) | 2016-03-23 | cif/4/32/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/32/86. |
4328620.cif |
| 77614 | 2013-03-29 | cif/ Adding structures of 4328620 via cif-deposit CGI script. |
4328620.cif |
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Users of the data should acknowledge the original authors of the
structural data.