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Information card for entry 4063896
Preview
| Coordinates | 4063896.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | 12-bromo-6-methyl-5,6,7,12-tetrahydrodibenzo[c,f][1,5]azabismocine |
|---|---|
| Formula | C15 H15 Bi Br N |
| Calculated formula | C15 H15 Bi Br N |
| SMILES | [Bi]12(Br)[N](Cc3c1cccc3)(C)Cc1ccccc21 |
| Title of publication | Hybrid Dibismuthines and Distibines: Preparation and Properties of Antimony and Bismuth Oxygen, Sulfur, and Nitrogen Donor Ligands |
| Authors of publication | Benjamin, Sophie L.; Karagiannidis, Louise; Levason, William; Reid, Gillian; Rogers, Michael C. |
| Journal of publication | Organometallics |
| Year of publication | 2011 |
| Journal volume | 30 |
| Journal issue | 4 |
| Pages of publication | 895 |
| a | 8.2155 ± 0.001 Å |
| b | 12.371 ± 0.002 Å |
| c | 13.95 ± 0.002 Å |
| α | 90° |
| β | 95.362 ± 0.01° |
| γ | 90° |
| Cell volume | 1411.6 ± 0.4 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.048 |
| Residual factor for significantly intense reflections | 0.0359 |
| Weighted residual factors for significantly intense reflections | 0.069 |
| Weighted residual factors for all reflections included in the refinement | 0.0744 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.131 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178533 (current) | 2016-03-21 | cif/4/06/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/06/38. |
4063896.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4063896.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4063896.cif |
| 32713 | 2012-02-10 | ../uploads/cif-deposit/cod/cif Adding structures of 4063895, 4063896, 4063897, 4063898, 4063899, 4063900, 4063901, 4063902, 4063903 via cif-deposit CGI script. |
4063896.cif |
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Users of the data should acknowledge the original authors of the
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