Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4121218
Preview
| Coordinates | 4121218.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | P2-TPPN (2) |
|---|---|
| Chemical name | 1,8-Bis-[tris(pyrrolidino)phosphazenylbis(pyrrolidino)phosphazenyl]naphthalene |
| Formula | C50 H86 N14 P4 |
| Calculated formula | C50 H86 N14 P4 |
| SMILES | c1(cccc2cccc(c12)N=P(N1CCCC1)(N1CCCC1)N=P(N1CCCC1)(N1CCCC1)N1CCCC1)N=P(N1CCCC1)(N=P(N1CCCC1)(N1CCCC1)N1CCCC1)N1CCCC1 |
| Title of publication | A New Synthetic Pathway to the Second and Third Generation of Superbasic Bisphosphazene Proton Sponges: The Run for the Best Chelating Ligand for a Proton |
| Authors of publication | Julius F. Kögel; Benjamin Oelkers; Borislav Kovačević; Jörg Sundermeyer |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2013 |
| Journal volume | 135 |
| Pages of publication | 17768 - 17774 |
| a | 12.5184 ± 0.0006 Å |
| b | 14.6995 ± 0.0005 Å |
| c | 28.0986 ± 0.0012 Å |
| α | 90° |
| β | 98.583 ± 0.004° |
| γ | 90° |
| Cell volume | 5112.6 ± 0.4 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.0644 |
| Residual factor for significantly intense reflections | 0.0322 |
| Weighted residual factors for significantly intense reflections | 0.0608 |
| Weighted residual factors for all reflections included in the refinement | 0.065 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.76 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301834 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/12/ Each referenced PubChem compound corresponds to the full crystal structure. |
4121218.cif |
| 179014 | 2016-03-22 | cif/4/12/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/12/12. |
4121218.cif |
| 107398 | 2014-03-18 | cif/ Adding structures of 4121218 via cif-deposit CGI script. |
4121218.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.