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Information card for entry 4111000
Preview
| Coordinates | 4111000.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Common name | [Ph2P(S){C(Ncy)(NHcy)}] |
|---|---|
| Formula | C25 H33 N2 P S |
| Calculated formula | C25 H33 N2 P S |
| SMILES | S=P(c1ccccc1)(c1ccccc1)/C(=N\C1CCCCC1)NC1CCCCC1 |
| 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 | 14.3934 ± 0.0002 Å |
| b | 9.6078 ± 0.0002 Å |
| c | 17.3407 ± 0.0003 Å |
| α | 90° |
| β | 100.495 ± 0.001° |
| γ | 90° |
| Cell volume | 2357.91 ± 0.07 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 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 | 0.0435 |
| Residual factor for significantly intense reflections | 0.0352 |
| Weighted residual factors for significantly intense reflections | 0.0823 |
| Weighted residual factors for all reflections included in the refinement | 0.0865 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.031 |
| 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. |
4111000.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. |
4111000.cif |
| 171653 | 2015-12-20 | cod/ (antanas@echidna.ibt.lt) Removing surrounding qoutes ("'") from the _chemical_name_common tag values in multiple entries in ranges 1, 2, 4. |
4111000.cif |
| 120077 | 2014-07-12 | Adding DOIs to range 4/11 structures. | 4111000.cif |
| 60523 | 2012-06-15 | cif/ Adding structures of 4111000 via cif-deposit CGI script. |
4111000.cif |
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Users of the data should acknowledge the original authors of the
structural data.