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Information card for entry 4314524
Preview
| Coordinates | 4314524.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C54 H90 Cl4 N4 Re6 S8 |
|---|---|
| Calculated formula | C54 H90 Cl4 N4 Re6 S8 |
| SMILES | [N+](CCCC)(CCCC)(CCCC)CCCC.[S]12[Re]345678(Cl)[Re]9%10%11%12%131(Cl)[S]1[Re]%14%15%16%17%18%11([S]%11[Re]%19%20%216%16([S]3[Re]28%13%18%21([n]2ccc(cc2)c2ccccc2)([S]9%14)[S]%15%19)([S]4[Re]7%121%17%11%20([n]1ccc(cc1)c1ccccc1)[S]5%10)Cl)Cl.[N+](CCCC)(CCCC)(CCCC)CCCC |
| Title of publication | Excited-State Properties of Octahedral Hexarhenium(III) Complexes with Redox-active N-heteroaromatic Ligands |
| Authors of publication | Takashi Yoshimura; Chiaki Suo; Kiyoshi Tsuge; Shoji Ishizaka; Koichi Nozaki; Yoichi Sasaki; Noboru Kitamura; Atsushi Shinohara |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2010 |
| Journal volume | 49 |
| Pages of publication | 531 - 540 |
| a | 13.087 ± 0.004 Å |
| b | 16.822 ± 0.006 Å |
| c | 15.229 ± 0.005 Å |
| α | 90° |
| β | 98.54 ± 0.01° |
| γ | 90° |
| Cell volume | 3315.5 ± 1.9 Å3 |
| Cell temperature | 170.2 K |
| Ambient diffraction temperature | 170.2 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for significantly intense reflections | 0.0238 |
| Weighted residual factors for all reflections included in the refinement | 0.0456 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.083 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176467 (current) | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4. |
4314524.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4314524.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4314524.cif |
| 7667 | 2011-02-02 | ../uploads/cif-deposit/cod/cif Adding structures of 4314524 via cif-deposit CGI script. |
4314524.cif |
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Users of the data should acknowledge the original authors of the
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