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Information card for entry 4108410
Preview
| Coordinates | 4108410.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C47 H51 B2 N |
|---|---|
| Calculated formula | C47 H51 B2 N |
| SMILES | [B]1([n]2cc(B(c3c(cc(cc3C)C)C)c3c(cc(cc3C)C)C)ccc2c2ccccc12)(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 | 15.292 ± 0.004 Å |
| b | 24.012 ± 0.006 Å |
| c | 21.457 ± 0.005 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 7879 ± 3 Å3 |
| Cell temperature | 180 ± 2 K |
| Ambient diffraction temperature | 180 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 29 |
| Hermann-Mauguin space group symbol | P c a 21 |
| Hall space group symbol | P 2c -2ac |
| Residual factor for all reflections | 0.1178 |
| Residual factor for significantly intense reflections | 0.0541 |
| Weighted residual factors for significantly intense reflections | 0.1089 |
| Weighted residual factors for all reflections included in the refinement | 0.1397 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.053 |
| 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. |
4108410.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. |
4108410.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. |
4108410.cif |
| 120076 | 2014-07-11 | Adding DOIs to range 4/10 structures. | 4108410.cif |
| 56764 | 2012-05-15 | cif/ Adding structures of 4108410 via cif-deposit CGI script. |
4108410.cif |
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Users of the data should acknowledge the original authors of the
structural data.