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Information card for entry 4309370
Preview
| Coordinates | 4309370.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | Compound 1d |
|---|---|
| Formula | C27 H13 B Cl2 F15 N |
| Calculated formula | C27 H13 B Cl2 F15 N |
| SMILES | [B](c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)[NH2]C(c1ccccc1)C.C(Cl)Cl |
| Title of publication | Intra- and Intermolecular N-H...F-C Hydrogen-Bonding Interactions in Amine Adducts of Tris(pentafluorophenyl)borane and -alane |
| Authors of publication | Andrew J. Mountford; Simon J. Lancaster; Simon J. Coles; Peter N. Horton; David L. Hughes; Michael B. Hursthouse; Mark E. Light |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2005 |
| Journal volume | 44 |
| Pages of publication | 5921 - 5933 |
| a | 10.736 ± 0.002 Å |
| b | 8.756 ± 0.0018 Å |
| c | 29.33 ± 0.006 Å |
| α | 90° |
| β | 96.6 ± 0.03° |
| γ | 90° |
| Cell volume | 2738.9 ± 1 Å3 |
| Cell temperature | 140 ± 1 K |
| Ambient diffraction temperature | 140 ± 1 K |
| Number of distinct elements | 6 |
| 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 | 0.0921 |
| Residual factor for significantly intense reflections | 0.0751 |
| Weighted residual factors for significantly intense reflections | 0.2273 |
| Weighted residual factors for all reflections included in the refinement | 0.2361 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.042 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | Mo-Kα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179131 (current) | 2016-03-23 | cif/4/30/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/30/93. |
4309370.cif |
| 171494 | 2015-12-14 | cod/ (antanas@echidna.ibt.lt) Removing publication details from _chemical_name_systematic and _chemical_name_common tag values in multiple entries. |
4309370.cif |
| 120081 | 2014-07-12 | Adding DOIs to range 4/30 structures. | 4309370.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4309370.cif |
| 1526 | 2010-09-26 | cif/4/ Adding new CIFs from Inorg. Chem. 2005 deposited via Web deposition site to the COD test database (and transferede to the main COD database after renaming). |
4309370.cif |
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