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Information card for entry 7058770
Preview
| Coordinates | 7058770.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C22 H16 S Se |
|---|---|
| Calculated formula | C22 H16 S Se |
| Title of publication | Nature of the E⋯E′ interactions (E, E′ = O, S, Se, and Te) at naphthalene 1,8-positions with fine details of the structures: experimental and theoretical investigations |
| Authors of publication | Hayashi, Satoko; Uegaito, Manabu; Nishide, Taro; Tanaka, Eiichiro; Nakanishi, Waro; Sasamori, Takahiro; Tokitoh, Norihiro; Minoura, Mao |
| Journal of publication | New Journal of Chemistry |
| Year of publication | 2019 |
| Journal volume | 43 |
| Journal issue | 36 |
| Pages of publication | 14224 |
| a | 5.9551 ± 0.0014 Å |
| b | 16.121 ± 0.004 Å |
| c | 17.821 ± 0.004 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1710.9 ± 0.7 Å3 |
| Cell temperature | 103 ± 2 K |
| Ambient diffraction temperature | 103 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0233 |
| Residual factor for significantly intense reflections | 0.0223 |
| Weighted residual factors for significantly intense reflections | 0.0536 |
| Weighted residual factors for all reflections included in the refinement | 0.0542 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.061 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301851 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 7/05/ Each referenced PubChem compound corresponds to the full crystal structure. |
7058770.cif |
| 224942 | 2019-11-08 | cif/ Updating files of 7058768, 7058769, 7058770, 7058771, 7058772, 7058773 Original log message: Adding full bibliography for 7058768--7058773.cif. |
7058770.cif |
| 217697 | 2019-08-24 | cif/ Adding structures of 7058768, 7058769, 7058770, 7058771, 7058772, 7058773 via cif-deposit CGI script. |
7058770.cif |
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Users of the data should acknowledge the original authors of the
structural data.