Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4065073
Preview
| Coordinates | 4065073.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C45 H52 N2 P2 |
|---|---|
| Calculated formula | C45 H52 N2 P2 |
| SMILES | C(P(c1ccccc1)(c1ccccc1)=NC12CC3CC(C2)CC(C1)C3)P(c1ccccc1)(c1ccccc1)=NC12CC3CC(C1)CC(C2)C3 |
| Title of publication | Group 1 Bis(iminophosphorano)methanides, Part 1:N-Alkyl and Silyl Derivatives of the Sterically Demanding Methanes H2C(PPh2NR)2(R = Adamantyl and Trimethylsilyl) |
| Authors of publication | Wooles, Ashley J.; Gregson, Matthew; Cooper, Oliver J.; Middleton-Gear, Amy; Mills, David P.; Lewis, William; Blake, Alexander J.; Liddle, Stephen T. |
| Journal of publication | Organometallics |
| Year of publication | 2011 |
| Journal volume | 30 |
| Journal issue | 20 |
| Pages of publication | 5314 |
| a | 10.5879 ± 0.0011 Å |
| b | 11.1951 ± 0.0012 Å |
| c | 16.342 ± 0.0012 Å |
| α | 107.63 ± 0.008° |
| β | 102.177 ± 0.008° |
| γ | 92.073 ± 0.009° |
| Cell volume | 1794.1 ± 0.3 Å3 |
| Cell temperature | 90 ± 2 K |
| Ambient diffraction temperature | 90 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0596 |
| Residual factor for significantly intense reflections | 0.0511 |
| Weighted residual factors for significantly intense reflections | 0.136 |
| Weighted residual factors for all reflections included in the refinement | 0.145 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.04 |
| Diffraction radiation wavelength | 1.5418 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301829 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/06/ Each referenced PubChem compound corresponds to the full crystal structure. |
4065073.cif |
| 178503 | 2016-03-21 | cif/4/06/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/06/50. |
4065073.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4065073.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4065073.cif |
| 33151 | 2012-02-11 | ../uploads/cif-deposit/cod/cif Adding structures of 4065071, 4065072, 4065073, 4065074, 4065075, 4065076, 4065077, 4065078, 4065079, 4065080 via cif-deposit CGI script. |
4065073.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.