Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4339692
Preview
| Coordinates | 4339692.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | 6,6-Dichloro-bis{3-propyl-3,4-dihydro-spiro[1,3,2-benzoxazaphosphorine} [2(lambda)**5,4(lambda)**5,6(lambda)**5][1,3,5,2,4,6]triazatriphosphorine |
|---|---|
| Formula | C20 H26 Cl2 N5 O2 P3 |
| Calculated formula | C20 H26 Cl2 N5 O2 P3 |
| SMILES | ClP1(Cl)=NP2(Oc3ccccc3CN2CCC)=NP2(Oc3ccccc3CN2CCC)=N1 |
| Title of publication | Phosphorus-nitrogen compounds. 14. Synthesis, stereogenism, and structural investigations of novel n/o spirocyclic phosphazene derivatives. |
| Authors of publication | Ilter, Elif Ece; Asmafiliz, Nuran; Kiliç, Zeynel; Isiklan, Muhammet; Hökelek, Tuncer; Caylak, Nagihan; Sahin, Ertan |
| Journal of publication | Inorganic chemistry |
| Year of publication | 2007 |
| Journal volume | 46 |
| Journal issue | 23 |
| Pages of publication | 9931 - 9944 |
| a | 9.311 ± 0.005 Å |
| b | 22.628 ± 0.005 Å |
| c | 12.208 ± 0.005 Å |
| α | 90 ± 0.005° |
| β | 99.111 ± 0.005° |
| γ | 90 ± 0.005° |
| Cell volume | 2539.6 ± 1.8 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/a 1 |
| Hall space group symbol | -P 2yab |
| Residual factor for all reflections | 0.1307 |
| Residual factor for significantly intense reflections | 0.0773 |
| Weighted residual factors for significantly intense reflections | 0.1991 |
| Weighted residual factors for all reflections included in the refinement | 0.233 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.033 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179499 (current) | 2016-03-23 | cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/96. |
4339692.cif |
| 171427 | 2015-12-10 | cif/ (antanas@echidna.ibt.lt) Removing comments that were accidentally included in the _chemical_name_systematic tag value in entries 4339690, 4339691, 4339692, 4339689. |
4339692.cif |
| 117477 | 2014-06-15 | cif/ Adding structures of 4339689, 4339690, 4339691, 4339692 via cif-deposit CGI script. |
4339692.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.