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Information card for entry 4027467
Preview
| Coordinates | 4027467.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Formula | C18 H14 N4 S3 |
|---|---|
| Calculated formula | C18 H14 N4 S3 |
| SMILES | S1=Nc2c3c(n(c4c3ccs4)CC)c3c(c2N=1)c1ccsc1n3CC |
| Title of publication | π-Extended Thiadiazoles Fused with Thienopyrrole or Indole Moieties: Synthesis, Structures, and Properties |
| Authors of publication | Shin-ichiro Kato; Takayuki Furuya; Atsushi Kobayashi; Masashi Nitani; Yutaka Ie; Yoshio Aso; Toshitada Yoshihara; Seiji Tobita; Yosuke Nakamura |
| Journal of publication | Journal of Organic Chemistry |
| Year of publication | 2012 |
| Journal volume | 77 |
| Pages of publication | 7595 - 7606 |
| a | 7.961 ± 0.003 Å |
| b | 9.065 ± 0.004 Å |
| c | 23.363 ± 0.008 Å |
| α | 90 ± 0.004° |
| β | 92.484 ± 0.004° |
| γ | 90 ± 0.004° |
| Cell volume | 1684.4 ± 1.1 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0477 |
| Residual factor for significantly intense reflections | 0.0444 |
| Weighted residual factors for significantly intense reflections | 0.1479 |
| Weighted residual factors for all reflections included in the refinement | 0.1528 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.177 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201982 (current) | 2017-10-13 | cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
4027467.cif |
| 178453 | 2016-03-21 | cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/74. |
4027467.cif |
| 81549 | 2013-04-15 | cif/ Adding structures of 4027467 via cif-deposit CGI script. |
4027467.cif |
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Users of the data should acknowledge the original authors of the
structural data.