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Information card for entry 1514381
Preview
| Coordinates | 1514381.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C30 H22 B F2 N5 |
|---|---|
| Calculated formula | C30 H22 B F2 N5 |
| SMILES | F[B]1(F)[n]2c(c(=Nc3ccccc3)c3c2cccc3)c2[nH]c3c(c2N1c1ccccc1)cccc3.N#CC |
| Title of publication | Redox-active, near-infrared dyes based on ‘Nindigo’ (indigo-N,N′-diarylimine) boron chelate complexes |
| Authors of publication | Nawn, Graeme; Oakley, Simon R.; Majewski, Marek B.; McDonald, Robert; Patrick, Brian O.; Hicks, Robin G. |
| Journal of publication | Chemical Science |
| Year of publication | 2013 |
| Journal volume | 4 |
| Journal issue | 2 |
| Pages of publication | 612 |
| a | 11.9663 ± 0.0007 Å |
| b | 12.5933 ± 0.0008 Å |
| c | 19.2781 ± 0.0012 Å |
| α | 76.089 ± 0.0008° |
| β | 85.2516 ± 0.0009° |
| γ | 62.9902 ± 0.0007° |
| Cell volume | 2511.2 ± 0.3 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 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 | 0.1209 |
| Residual factor for significantly intense reflections | 0.0562 |
| Weighted residual factors for significantly intense reflections | 0.1089 |
| Weighted residual factors for all reflections included in the refinement | 0.133 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.022 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301776 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure. |
1514381.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. |
1514381.cif |
| 110114 | 2014-04-18 | cif/ Adding structures of 1514381, 1514382, 1514383, 1514384, 1514385, 1514386 via cif-deposit CGI script. |
1514381.cif |
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Users of the data should acknowledge the original authors of the
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