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Information card for entry 8000107
Preview
| Coordinates | 8000107.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C48 H41 Cr N7 S16 Se6 |
|---|---|
| Calculated formula | C48 H41 Cr N7 S16 Se6 |
| SMILES | [Se]1C([Se]C(=C1C)C)=C1SC2=C(SCCS2)S1.[Se]1C(=C([Se]C1=C1SC2=C(S1)SCCS2)C)C.[Se]1C(=C([Se]C1=C1SC2=C(S1)SCCS2)C)C.S=C=N[Cr]1([n]2cccc3c2c2c(cc3)ccc[n]12)(N=C=S)(N=C=S)N=C=S.C(#N)C |
| Title of publication | New Charge-transfer Salts Based on Unsymmetrical Donor DMET and Metal Complex Anions: (DMET)3[Cr(isoq)2(NCS)4] and (DMET)3[Cr(phen)(NCS)4]·CH3CN |
| Authors of publication | Umemiya, Masamichi; Goto, Makoto; Kobayashi, Norihito; Takaishi, Shinya; Kajiwara, Takashi; Yamashita, Masahiro; Miyasaka, Hitoshi; Sugiura, Ken-ichi; Watanabe, Harutaka; Suzuki, Daichi; Ito, Hiroshi; Kuroda, Shin-ichi |
| Journal of publication | Chemistry Letters |
| Year of publication | 2006 |
| Journal volume | 35 |
| Journal issue | 4 |
| Pages of publication | 368 |
| a | 21.485 ± 0.002 Å |
| b | 14.1419 ± 0.0013 Å |
| c | 20.4642 ± 0.0019 Å |
| α | 90° |
| β | 90.256 ± 0.003° |
| γ | 90° |
| Cell volume | 6217.8 ± 1 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 6 |
| 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 | 0.0708 |
| Residual factor for significantly intense reflections | 0.0345 |
| Weighted residual factors for significantly intense reflections | 0.0593 |
| Weighted residual factors for all reflections included in the refinement | 0.0896 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.08 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 211175 (current) | 2018-09-26 | cif/ Removing _chemical_name_systematic and _chemical_name_common data items with placeholder values from 513 entries in range 8. |
8000107.cif |
| 176728 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 8. |
8000107.cif |
| 94259 | 2014-01-22 | cif/ Adding structures of 8000107 via cif-deposit CGI script. |
8000107.cif |
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