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Information card for entry 4108408
Preview
| Coordinates | 4108408.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C29 H30 B N |
|---|---|
| Calculated formula | C29 H30 B N |
| SMILES | [n]12[B](c3c(c2cccc1)cccc3)(c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C |
| Title of publication | Reversible Intramolecular C-C Bond Formation/Breaking and Color Switching Mediated by a N,C-Chelate in (2-ph-py)BMes2 and (5-BMes2-2-ph-py)BMes2 |
| Authors of publication | Ying-Li Rao; Hazem Amarne; Shu-Bin Zhao; Theresa M. McCormick; Sanela Martić; Yi Sun; Rui-Yao Wang; Suning Wang |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2008 |
| Journal volume | 130 |
| Pages of publication | 12898 - 12900 |
| a | 11.3972 ± 0.0007 Å |
| b | 12.7454 ± 0.0008 Å |
| c | 15.7096 ± 0.001 Å |
| α | 90° |
| β | 92.677 ± 0.001° |
| γ | 90° |
| Cell volume | 2279.5 ± 0.2 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0669 |
| Residual factor for significantly intense reflections | 0.0475 |
| Weighted residual factors for significantly intense reflections | 0.1303 |
| Weighted residual factors for all reflections included in the refinement | 0.1437 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.074 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301832 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/10/ Each referenced PubChem compound corresponds to the full crystal structure. |
4108408.cif |
| 198632 | 2017-07-11 | cod/ (melanie@ameba.ibt.lt) Correcting the '_exptl_absorpt_correction_type' data item 'multi-scan' enumeration values with the help of the cif_fix_values script from the cod-tools package revision 5455. The following command was used : cif_fix_values --fix-misspelled src/cod-tools/trunk/data/replacement-values/replacement_values.lst $i | cif_filter --no-exclude-publication-details -h $i | sponge $i A total of 524 files were changed. |
4108408.cif |
| 178830 | 2016-03-21 | cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/84. |
4108408.cif |
| 120076 | 2014-07-11 | Adding DOIs to range 4/10 structures. | 4108408.cif |
| 56762 | 2012-05-15 | cif/ Adding structures of 4108408 via cif-deposit CGI script. |
4108408.cif |
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Users of the data should acknowledge the original authors of the
structural data.