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Information card for entry 7005593
Preview
| Coordinates | 7005593.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Common name | 2 |
|---|---|
| Formula | C27 H30 B N |
| Calculated formula | C27 H30 B N |
| SMILES | B(n1c(cc2ccccc12)C)(c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C |
| Title of publication | Three-coordinate organoboron with a B=N bond: substituent effects, luminescence/electroluminescence and reactions with fluoride. |
| Authors of publication | Cui, Yi; Li, Fenghong; Lu, Zheng-Hong; Wang, Suning |
| Journal of publication | Dalton transactions (Cambridge, England : 2003) |
| Year of publication | 2007 |
| Journal issue | 25 |
| Pages of publication | 2634 - 2643 |
| a | 22.3981 ± 0.0018 Å |
| b | 8.1607 ± 0.0007 Å |
| c | 12.217 ± 0.001 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2233.1 ± 0.3 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 33 |
| Hermann-Mauguin space group symbol | P n a 21 |
| Hall space group symbol | P 2c -2n |
| Residual factor for all reflections | 0.0686 |
| Residual factor for significantly intense reflections | 0.0384 |
| Weighted residual factors for significantly intense reflections | 0.0795 |
| Weighted residual factors for all reflections included in the refinement | 0.0868 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.9 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301846 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 7/00/ Each referenced PubChem compound corresponds to the full crystal structure. |
7005593.cif |
| 202017 | 2017-10-14 | cif/ Marking COD entries in range 7 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
7005593.cif |
| 179759 | 2016-03-25 | cif/7/00/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/00/55. |
7005593.cif |
| 120443 | 2014-07-15 | Adding 17924 DOIs guessed from source file names. | 7005593.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7005593.cif |
| 1186 | 2010-06-03 | Adding CIFs from Chem-Comm-2010_20-22/ and Dalton-Trans-2007/ processing. | 7005593.cif |
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Users of the data should acknowledge the original authors of the
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