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Information card for entry 4104812
Preview
| Coordinates | 4104812.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | [BTBr][B(C6F5)3] |
|---|---|
| Formula | C48 H6 B2 Br2 F30 N4 S2 |
| Calculated formula | C48 H6 B2 Br2 F30 N4 S2 |
| Title of publication | Band Gap Control in Conjugated Oligomers via Lewis Acids |
| Authors of publication | Gregory C. Welch; Robert Coffin; Jeff Peet; Guillermo C. Bazan |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2009 |
| Journal volume | 131 |
| Pages of publication | 10802 - 10803 |
| a | 10.82 ± 0.15 Å |
| b | 11.82 ± 0.18 Å |
| c | 12.36 ± 0.18 Å |
| α | 63.7 ± 0.3° |
| β | 75.1 ± 0.3° |
| γ | 84.1 ± 0.4° |
| Cell volume | 1369 ± 3 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0655 |
| Residual factor for significantly intense reflections | 0.0433 |
| Weighted residual factors for significantly intense reflections | 0.1132 |
| Weighted residual factors for all reflections included in the refinement | 0.1274 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.028 |
| 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. |
4104812.cif |
| 198633 | 2017-07-11 | cod/ (melanie@ameba.ibt.lt) Correcting the '_refine_ls_hydrogen_treatment' data item 'constr' 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 700 files were changed. |
4104812.cif |
| 178794 | 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 4/10/48. |
4104812.cif |
| 120076 | 2014-07-11 | Adding DOIs to range 4/10 structures. | 4104812.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4104812.cif |
| 29842 | 2011-11-07 | ../uploads/cif-deposit/cod/cif Adding structures of 4104812 via cif-deposit CGI script. |
4104812.cif |
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Users of the data should acknowledge the original authors of the
structural data.