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Information card for entry 4111002
Preview
| Coordinates | 4111002.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Formula | C19 H37 N2 P S |
|---|---|
| Calculated formula | C19 H37 N2 P S |
| SMILES | S=P(C1CCCCC1)(C1CCCCC1)C(=N\C(C)C)\NC(C)C |
| Title of publication | A Conformational Study of Phospha(III)- and Phospha(V)-guanidine Compounds |
| Authors of publication | Natalie E. Mansfield; Joanna Grundy; Martyn P. Coles; Anthony G. Avent; Peter B. Hitchcock |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2006 |
| Journal volume | 128 |
| Pages of publication | 13879 - 13893 |
| a | 8.9912 ± 0.0003 Å |
| b | 10.01 ± 0.0003 Å |
| c | 12.4892 ± 0.0005 Å |
| α | 77.228 ± 0.002° |
| β | 77.769 ± 0.002° |
| γ | 76.842 ± 0.002° |
| Cell volume | 1051.9 ± 0.06 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0502 |
| Residual factor for significantly intense reflections | 0.0373 |
| Weighted residual factors for significantly intense reflections | 0.0829 |
| Weighted residual factors for all reflections included in the refinement | 0.0891 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.016 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201982 (current) | 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. |
4111002.cif |
| 178881 | 2016-03-22 | cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/10. |
4111002.cif |
| 120077 | 2014-07-12 | Adding DOIs to range 4/11 structures. | 4111002.cif |
| 60525 | 2012-06-15 | cif/ Adding structures of 4111002 via cif-deposit CGI script. |
4111002.cif |
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Users of the data should acknowledge the original authors of the
structural data.