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Information card for entry 1518784
Preview
| Coordinates | 1518784.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C16 H29 B I N3 |
|---|---|
| Calculated formula | C16 H29 B I N3 |
| SMILES | [I-].N1(B2C3CCCC2CCC3)C2=[N+](CCCN2CCC1)C |
| Title of publication | Metal-free dehydrogenation of formic acid to H2and CO2using boron-based catalysts |
| Authors of publication | Chauvier, Clément; Tlili, Anis; Das Neves Gomes, Christophe; Thuéry, Pierre; Cantat, Thibault |
| Journal of publication | Chem. Sci. |
| Year of publication | 2015 |
| Journal volume | 6 |
| Journal issue | 5 |
| Pages of publication | 2938 |
| a | 17.3182 ± 0.0007 Å |
| b | 19.7092 ± 0.0005 Å |
| c | 12.0924 ± 0.0005 Å |
| α | 90° |
| β | 120.773 ± 0.002° |
| γ | 90° |
| Cell volume | 3546.3 ± 0.2 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 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 | 0.0348 |
| Residual factor for significantly intense reflections | 0.0244 |
| Weighted residual factors for significantly intense reflections | 0.0572 |
| Weighted residual factors for all reflections included in the refinement | 0.0596 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.049 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301776 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure. |
1518784.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. |
1518784.cif |
| 138488 | 2015-06-07 | cif/ Updating files of 1518784, 1518785 Original log message: Adding full bibliography for 1518784--1518785.cif. |
1518784.cif |
| 133590 | 2015-03-07 | cif/ Adding structures of 1518784, 1518785 via cif-deposit CGI script. |
1518784.cif |
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Users of the data should acknowledge the original authors of the
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