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Information card for entry 1504414
Preview
| Coordinates | 1504414.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C17 H13 F3 N2 O3 S5 |
|---|---|
| Calculated formula | C17 H13 F3 N2 O3 S5 |
| SMILES | S1C(SC(=C1SC)SC)=C1c2ccc[nH+]c2c2ncccc12.S(=O)(=O)([O-])C(F)(F)F |
| Title of publication | Proton effects on diazafluorene derivatives with sulfur-rich substituents, a structural, spectroscopic and theoretical study. |
| Authors of publication | Yu, Lei; Zhu, Qin-Yu; Zhang, Yong; Lei, Zhi-Xin; Niu, Gai-Yan; Dai, Jie |
| Journal of publication | The journal of physical chemistry. A |
| Year of publication | 2008 |
| Journal volume | 112 |
| Journal issue | 51 |
| Pages of publication | 13672 - 13678 |
| a | 21.068 ± 0.005 Å |
| b | 14.014 ± 0.003 Å |
| c | 14.368 ± 0.003 Å |
| α | 90° |
| β | 106.74 ± 0.006° |
| γ | 90° |
| Cell volume | 4062.3 ± 1.6 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.1137 |
| Residual factor for significantly intense reflections | 0.0823 |
| Weighted residual factors for significantly intense reflections | 0.1698 |
| Weighted residual factors for all reflections included in the refinement | 0.1856 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.115 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301775 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure. |
1504414.cif |
| 176729 | 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 1. |
1504414.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1504414.cif |
| 42022 | 2012-03-13 | ../uploads/cif-deposit/cod/cif Adding structures of 1504412, 1504413, 1504414, 1504415 via cif-deposit CGI script. |
1504414.cif |
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Users of the data should acknowledge the original authors of the
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