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Information card for entry 1507861
Preview
| Coordinates | 1507861.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C42 H29 B Cl6 N4 |
|---|---|
| Calculated formula | C42 H29 B Cl6 N4 |
| SMILES | [B]1(n2c3c(c4c([nH]c5ccccc45)c(c3c3c2cccc3)c2ncccc2)c2[n]1cccc2)(c1ccccc1)c1ccccc1.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl |
| Title of publication | Indolocarbazole-based ligands for ladder-type four-coordinate boron complexes. |
| Authors of publication | Curiel, David; Más-Montoya, Miriam; Usea, Laura; Espinosa, Arturo; Orenes, Raúl A; Molina, Pedro |
| Journal of publication | Organic letters |
| Year of publication | 2012 |
| Journal volume | 14 |
| Journal issue | 13 |
| Pages of publication | 3360 - 3363 |
| a | 17.7388 ± 0.0013 Å |
| b | 18.7308 ± 0.0014 Å |
| c | 22.8807 ± 0.0017 Å |
| α | 90° |
| β | 105.898 ± 0.002° |
| γ | 90° |
| Cell volume | 7311.6 ± 0.9 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0582 |
| Residual factor for significantly intense reflections | 0.0529 |
| Weighted residual factors for significantly intense reflections | 0.1308 |
| Weighted residual factors for all reflections included in the refinement | 0.135 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.04 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301775 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure. |
1507861.cif |
| 176729 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1507861.cif |
| 113485 | 2014-05-12 | cif/ Updating files of 1507861 Original log message: Adding full bibliography for 1507861.cif. |
1507861.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1507861.cif |
| 62347 | 2012-07-07 | cif/ Adding structures of 1507861 via cif-deposit CGI script. |
1507861.cif |
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