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Information card for entry 7234886
Preview
| Coordinates | 7234886.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C18 H18 B F2 N5 O4 |
|---|---|
| Calculated formula | C18 H18 B F2 N5 O4 |
| SMILES | [B]1(F)(F)[N](=NC(=NN1c1c(OC)cccc1OC)C#N)c1c(OC)cccc1OC |
| Title of publication | Aggregation-induced emission enhancement in boron difluoride complexes of 3-cyanoformazanates |
| Authors of publication | Ryan R. Maar; Joe B. Gilroy |
| Journal of publication | Journal of Materials Chemistry C |
| Year of publication | 2016 |
| Journal volume | 4 |
| Pages of publication | 6478 - 6482 |
| a | 14.74 ± 0.003 Å |
| b | 14.827 ± 0.003 Å |
| c | 18.17 ± 0.004 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3971.1 ± 1.4 Å3 |
| Cell temperature | 110 K |
| Ambient diffraction temperature | 110 K |
| Number of distinct elements | 6 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.0313 |
| Residual factor for significantly intense reflections | 0.0296 |
| Weighted residual factors for significantly intense reflections | 0.074 |
| Weighted residual factors for all reflections included in the refinement | 0.0753 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.034 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301866 (current) | 2025-08-23 | Add cross-references to PubChem compounds in COD range 7/23/ Each referenced PubChem compound corresponds to the full crystal structure. |
7234886.cif |
| 220591 | 2019-10-31 | cif/ Adding structures of 7234886 via cif-deposit CGI script. |
7234886.cif |
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Users of the data should acknowledge the original authors of the
structural data.