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Information card for entry 4067216
Preview
| Coordinates | 4067216.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Formula | C37 H26 B F15 N2 |
|---|---|
| Calculated formula | C37 H26 B F15 N2 |
| SMILES | Fc1c(c(F)c(F)c(F)c1F)[B-](C#Cc1ccccc1)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F.n1(c[n+](cc1)C(C)(C)C)C(C)(C)C |
| Title of publication | Deprotonation and Addition Reactions of Frustrated Lewis Pairs with Alkynes |
| Authors of publication | Dureen, Meghan A.; Brown, Christopher C.; Stephan, Douglas W. |
| Journal of publication | Organometallics |
| Year of publication | 2010 |
| Journal volume | 29 |
| Journal issue | 23 |
| Pages of publication | 6594 |
| a | 12.4344 ± 0.0004 Å |
| b | 13.51 ± 0.0004 Å |
| c | 24.1219 ± 0.0007 Å |
| α | 90° |
| β | 98.576 ± 0.002° |
| γ | 90° |
| Cell volume | 4006.9 ± 0.2 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.1298 |
| Residual factor for significantly intense reflections | 0.0659 |
| Weighted residual factors for significantly intense reflections | 0.1758 |
| Weighted residual factors for all reflections included in the refinement | 0.2033 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.154 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301829 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/06/ Each referenced PubChem compound corresponds to the full crystal structure. |
4067216.cif |
| 201982 | 2017-10-13 | cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
4067216.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. |
4067216.cif |
| 178563 | 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 4/06/72. |
4067216.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4067216.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4067216.cif |
| 34120 | 2012-02-13 | ../uploads/cif-deposit/cod/cif Adding structures of 4067199, 4067200, 4067201, 4067202, 4067203, 4067204, 4067205, 4067206, 4067207, 4067208, 4067209, 4067210, 4067211, 4067212, 4067213, 4067214, 4067215, 4067216, 4067217, 4067218 via cif-deposit CGI script. |
4067216.cif |
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Users of the data should acknowledge the original authors of the
structural data.