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Information card for entry 1502675
Preview
| Coordinates | 1502675.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | Ammonia Trifluoroborane |
|---|---|
| Formula | B F3 H3 N |
| Calculated formula | B F3 H3 N |
| Title of publication | Charge transfer via the dative N-B bond and dihydrogen contacts. Experimental and theoretical electron density studies of small Lewis acid-base adducts. |
| Authors of publication | Mebs, Stefan; Grabowsky, Simon; Förster, Diana; Kickbusch, Rainer; Hartl, Monika; Daemen, Luke L.; Morgenroth, Wolfgang; Luger, Peter; Paulus, Beate; Lentz, Dieter |
| Journal of publication | The journal of physical chemistry. A |
| Year of publication | 2010 |
| Journal volume | 114 |
| Journal issue | 37 |
| Pages of publication | 10185 - 10196 |
| a | 8.0067 ± 0.0008 Å |
| b | 7.9511 ± 0.0008 Å |
| c | 9.2216 ± 0.0009 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 587.07 ± 0.1 Å3 |
| Cell temperature | 95 ± 2 K |
| Ambient diffraction temperature | 95 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.024 |
| Residual factor for significantly intense reflections | 0.014 |
| Weighted residual factors for all reflections included in the refinement | 0.031 |
| RFsqd | 0.029 |
| Goodness-of-fit parameter for all reflections included in the refinement | 2.025 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| 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. |
1502675.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. |
1502675.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1502675.cif |
| 36629 | 2012-03-01 | ../uploads/cif-deposit/cod/cif Adding structures of 1502675 via cif-deposit CGI script. |
1502675.cif |
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Users of the data should acknowledge the original authors of the
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