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Information card for entry 1569039
Preview
| Coordinates | 1569039.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C18 H23 Cl N2 O S3 |
|---|---|
| Calculated formula | C18 H23 Cl N2 O S3 |
| Title of publication | Functionalization and Coordination Effects on the Structural Chemistry of Pendant Arm Derivatives of 1,4,7-trithia-10-aza-cyclododecane ([12]aneNS3) |
| Authors of publication | Caltagirone, Claudia; Aragoni, Maria Carla; Arca, Massimiliano; Blake, Alexander John; Demartin, Francesco; Garau, Alessandra; Podda, Enrico; Pop, Alexandra; Lippolis, Vito; Silvestru, Cristian |
| Journal of publication | Crystals |
| Year of publication | 2023 |
| Journal volume | 13 |
| Journal issue | 4 |
| Pages of publication | 616 |
| a | 8.4811 ± 0.0006 Å |
| b | 9.8093 ± 0.0007 Å |
| c | 11.8739 ± 0.0009 Å |
| α | 99.469 ± 0.002° |
| β | 99.016 ± 0.002° |
| γ | 93.623 ± 0.002° |
| Cell volume | 958.31 ± 0.12 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0338 |
| Residual factor for significantly intense reflections | 0.0295 |
| Weighted residual factors for significantly intense reflections | 0.0775 |
| Weighted residual factors for all reflections included in the refinement | 0.0793 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.066 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 283524 (current) | 2023-05-05 | cif/ Adding structures of 1569039 via cif-deposit CGI script. |
1569039.cif |
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Users of the data should acknowledge the original authors of the
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