Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7015865
Preview
| Coordinates | 7015865.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C9 H12 Cl3 N4 O2 P3 |
|---|---|
| Calculated formula | C9 H12 Cl3 N4 O2 P3 |
| SMILES | P1(=NP2(=NP(=N1)(Oc1ccccc1)Cl)NCCCO2)(Cl)Cl |
| Title of publication | Competitive formation of cis and trans derivatives in the nucleophilic substitution reactions of cyclophosphazenes having a mono-spiro P-NHR group. |
| Authors of publication | Beşli, Serap; Coles, Simon J.; Davies, David B.; Kılıç, Adem; Okutan, Elif; Shaw, Robert A.; Eçik, Esra Tanrıverdi; Çiftçi, Gönül Yenilmez |
| Journal of publication | Dalton transactions (Cambridge, England : 2003) |
| Year of publication | 2011 |
| Journal volume | 40 |
| Journal issue | 18 |
| Pages of publication | 4959 - 4969 |
| a | 11.6597 ± 0.0017 Å |
| b | 8.0541 ± 0.001 Å |
| c | 35.094 ± 0.005 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3295.6 ± 0.8 Å3 |
| Cell temperature | 296 ± 0.2 K |
| Ambient diffraction temperature | 296 ± 0.2 K |
| Number of distinct elements | 6 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.067 |
| Residual factor for significantly intense reflections | 0.0371 |
| Weighted residual factors for significantly intense reflections | 0.0821 |
| Weighted residual factors for all reflections included in the refinement | 0.0918 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.036 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179862 (current) | 2016-03-25 | cif/7/01/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/01/58. |
7015865.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7015865.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7015865.cif |
| 21368 | 2011-06-22 | ../uploads/cif-deposit/cod/cif Adding structures of 7015860, 7015861, 7015862, 7015863, 7015864, 7015865, 7015866 via cif-deposit CGI script. |
7015865.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.