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Information card for entry 7719906
Preview
| Coordinates | 7719906.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C50 H39 Fe2 N3 O2 |
|---|---|
| Calculated formula | C50 H39 Fe2 N3 O2 |
| Title of publication | Enhancement of second harmonic generation (SHG) in ferrocene appended T-shaped chromophores: Impact of cyanovinylene moiety with TICT effect and theoretical insights |
| Authors of publication | Subiksha, Vengidusamy Srinivasan; Archana, P. P. Sanak; Palanisami, Nallasamy |
| Journal of publication | Dalton Transactions |
| Year of publication | 2025 |
| a | 11.8348 ± 0.0009 Å |
| b | 12.1373 ± 0.001 Å |
| c | 15.8828 ± 0.0012 Å |
| α | 106.557 ± 0.003° |
| β | 93.731 ± 0.003° |
| γ | 113.053 ± 0.003° |
| Cell volume | 1971.4 ± 0.3 Å3 |
| Cell temperature | 300 ± 2 K |
| Ambient diffraction temperature | 300 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1604 |
| Residual factor for significantly intense reflections | 0.0674 |
| Weighted residual factors for significantly intense reflections | 0.1162 |
| Weighted residual factors for all reflections included in the refinement | 0.16 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.1376 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 303384 (current) | 2025-11-25 | cif/ Adding structures of 7719906 via cif-deposit CGI script. |
7719906.cif |
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Users of the data should acknowledge the original authors of the
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